MétaCan
Menu
Back to cohort
Record W2963360474 · doi:10.1107/s2056989019009964

Crystal structures of an imidazo[1,5-<i>a</i>]pyridinium-based ligand and its (C<sub>13</sub>H<sub>12</sub>N<sub>3</sub>)<sub>2</sub>[CdI<sub>4</sub>] hybrid salt

2019· article· en· W2963360474 on OpenAlex

Why this work is in the frame

A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.

affAt least one author lists a Canadian institution in the pinned OpenAlex snapshot.

Bibliographic record

VenueActa Crystallographica Section E Crystallographic Communications · 2019
Typearticle
Languageen
FieldChemistry
TopicCrystal structures of chemical compounds
Canadian institutionsUniversity of Toronto
FundersMinistry of Education and Science of Ukraine
KeywordsChemistryPyridiniumCrystallographyIodidePyridineCrystal structureMoleculeChlorideStackingHydrogen bondPerchlorateSynthonOctahedronSupramolecular chemistryProtonationIonStereochemistryInorganic chemistryMedicinal chemistry

Abstract

fetched live from OpenAlex

The monocation product of the oxidative condensation–cyclization between two molecules of pyridine-2-carbaldehyde and one molecule of CH 3 NH 2 ·HCl in methanol, 2-methyl-3-(pyridin-2-yl)imidazo[1,5- a ]pyridinium, was isolated in the presence of metal ions as bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5- a ]pyridin-2-ium] tetraiodocadmate, (C 13 H 12 N 3 ) 2 [CdI 4 ], (I), and the mixed chloride/nitrate salt, bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5- a ]pyridin-2-ium] 1.5-chloride 0.5-nitrate trihydrate, 2C 13 H 12 N 3 + ·1.5Cl − ·0.5NO 3 − ·3H 2 O, (II). Hybrid salt (I) crystallizes in the space group P 2 1 / n with two [ L ] 2 [CdI 4 ] molecules in the asymmetric unit related by pseudosymmetry. In the crystal of (I), layers of organic cations and of tetrahalometallate anions are stacked parallel to the ab plane. Antiparallel L + cations disposed in a herring-bone pattern form π-bonded chains through aromatic stacking. In the inorganic layer, adjacent tetrahedral CdI 4 units have no connectivity but demonstrate close packing of iodide anions. In the crystal lattice of (II), the cations are arranged in stacks propagating along the a axis; the one-dimensional hydrogen-bonded polymer built of chloride ions and water molecules runs parallel to a column of stacked cations.

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.

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)0.002
metaresearch head score (Gemma)0.001
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow), Science and technology studies, Scholarly communication, Open science, Research integrity
Consensus categoriesMeta-epidemiology (narrow), Science and technology studies, Research integrity
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.027
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0020.001
Meta-epidemiology (narrow)0.0040.004
Meta-epidemiology (broad)0.0040.003
Bibliometrics0.0040.006
Science and technology studies0.0030.004
Scholarly communication0.0010.003
Open science0.0060.003
Research integrity0.0030.006
Insufficient payload (model declined to judge)0.0000.000

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 head0.011
GPT teacher head0.225
Teacher spread0.215 · 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