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Record W3017507096 · doi:10.1107/s2056989020005034

Synthesis and crystal structures of tetrameric [2-(4,4-dimethyl-2-oxazolin-2-yl)anilido]sodium and tris[2-(4,4-dimethyl-2-oxazolin-2-yl)anilido]ytterbium(III)

2020· article· en· W3017507096 on OpenAlexafffund
Leah Gajecki, Brendan Twamley, David J. Berg

Bibliographic record

VenueActa Crystallographica Section E Crystallographic Communications · 2020
Typearticle
Languageen
FieldChemistry
TopicCoordination Chemistry and Organometallics
Canadian institutionsUniversity of Victoria
FundersNatural Sciences and Engineering Research Council of Canada
KeywordsChemistryAnilineTolueneYield (engineering)TrisMedicinal chemistryDenticityCrystallographyCrystal structureYtterbiumMonoclinic crystal systemStereochemistryOrganic chemistry

Abstract

fetched live from OpenAlex

Reaction of 2-(4,4-dimethyl-2-oxazolin-2-yl)aniline (H 2 - L1 ) with one equivalent of Na[N(SiMe 3 ) 2 ] in toluene afforded pale-yellow crystals of tetrameric poly[bis[μ 3 -2-(4,4-dimethyl-2-oxazolin-2-yl)anilinido][μ 2 -2-(4,4-dimethyl-2-oxazolin-2-yl)aniline]tetrasodium(I)], [Na 4 (C 11 H 13 N 2 O) 4 ] n or [Na 4 (H- L1 ) 4 ] n ( 2 ), in excellent yield. Subsequent reaction of [Na 4 (H- L1 ) 4 ] n ( 2 ) with 1.33 equivalents of anhydrous YbCl 3 in a 50:50 mixture of toluene–THF afforded yellow crystals of tris[2-(4,4-dimethyl-2-oxazolin-2-yl)anilinido]ytterbium(III), [Yb(C 11 H 13 N 2 O) 3 ] or Yb(H- L1 ) 3 ( 3 ) in moderate yield. Direct reaction of three equivalents of 2-(4′,4′-dimethyl-2′-oxazolinyl)aniline (H 2 - L1 ) with Yb[N(SiMe 3 ) 2 ] 3 in toluene resulted in elimination of hexamethyldisilazane, HN(SiMe 3 ) 2 , and produced Yb(H- L1 ) 3 ( 3 ) in excellent yield. The structure of 2 consists of tetrameric Na 4 (H- L1 ) 4 subunits in which each Na + cation is bound to two H- L1 bridging bidentate ligands and these subunits are connected into a polymeric chain by two of the four oxazoline O atoms bridging to Na + cations in the adjacent tetramer. This results in two 4-coordinate and two 5-coordinate Na + cations within each tetrameric unit. The structure of 3 consists of a distorted octahedron where the bite angle of ligand L1 ranges between 74.72 (11) and 77.79 (11) degrees. The oxazoline (and anilide) N atoms occupy meridional sites such that for one ligand an anilide nitrogen is trans to an oxazoline nitrogen while for the other two oxazoline N atoms are trans to each other. This results in a significantly longer Yb—N(oxazoline) distance [2.468 (3) Å] for the bond trans to the anilide compared to those for the oxazoline N atoms trans to one another [2.376 (3), 2.390 (3) Å].

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.001
metaresearch head score (Gemma)0.001
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow), Science and technology studies, Insufficient payload (model declined to judge)
Consensus categoriesScience and technology studies
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: none
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.815
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0010.001
Meta-epidemiology (narrow)0.0010.001
Meta-epidemiology (broad)0.0020.001
Bibliometrics0.0010.004
Science and technology studies0.0010.003
Scholarly communication0.0000.001
Open science0.0020.001
Research integrity0.0010.002
Insufficient payload (model declined to judge)0.0010.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.020
GPT teacher head0.243
Teacher spread0.223 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; both teacher heads agree on what is shown here.

Study designBench or experimental
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations0
Published2020
Admission routes2
Has abstractyes

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