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Record W2922625679 · doi:10.1002/chem.201900802

Self‐Assembly of <i>C</i><sub>3</sub> Symmetric Rigid Macrolactams into Very Polar and Porous Trigonal Crystals

2019· article· en· W2922625679 on OpenAlexafffund
Thomas Marmin, Yves L. Dory

Bibliographic record

VenueChemistry - A European Journal · 2019
Typearticle
Languageen
FieldMaterials Science
TopicSupramolecular Self-Assembly in Materials
Canadian institutionsUniversité de Sherbrooke
FundersNatural Sciences and Engineering Research Council of CanadaCanadian Network for Research and Innovation in Machining Technology, Natural Sciences and Engineering Research Council of CanadaCompute CanadaUniversité de Sherbrooke
KeywordsSupramolecular chemistryCrystallographyvan der Waals forcePolarDipoleGroup (periodic table)Trigonal crystal systemAnisotropyCrystal (programming language)Materials scienceNon-covalent interactionsHydrogen bondSymmetry (geometry)ChemistryChemical physicsCrystal structurePhysicsGeometryMoleculeOptics

Abstract

fetched live from OpenAlex

Abstract Cyclohexane and cyclotri‐β‐alanyl have been used as scaffolds for the design of new C 3 ‐symmetric rings incorporating conjugated alkenes and dienes. All three C 3 ‐symmetric lactams share the same triangular shape and their crystal system is trigonal. They all belong to the R 3 space group, R 3 m , R 3 and R 3 c , for the increasingly large 12‐, 18‐ and 24‐membered rigid rings, respectively. All lactams stack on top of each other, through H‐bonds and van der Waals noncovalent interactions, leading to endless supramolecular cylinders and tubes. The largest member of the family leads to tubes, the central pores of which is wide enough to let water in. A common feature of all the lactams is their very large dipole, of around 9 D, according to DFT calculations. Surprisingly, all the resulting cylinders and tubes pack side by side in the crystals, with all the dipoles pointing to the same direction. As a result, all three crystals are anisotropic and appear to be the first members of a new kind of highly polar crystals.

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)0.003
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow)
Consensus categoriesnone
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 score0.005
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0030.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0010.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0010.000
Research integrity0.0000.000
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 head0.005
GPT teacher head0.202
Teacher spread0.197 · 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; a candidate call from one teacher head, not a consensus.

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

Citations9
Published2019
Admission routes2
Has abstractyes

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Same venueChemistry - A European JournalSame topicSupramolecular Self-Assembly in MaterialsFrench-language works237,207