{"id":"W2737747537","doi":"10.1107/s2056989017010155","title":"Isomorphous crystal structures of chlorodiacetylene and iododiacetylene derivatives: simultaneous hydrogen and halogen bonds on carbonyl","year":2017,"lang":"en","type":"article","venue":"Acta Crystallographica Section E Crystallographic Communications","topic":"Polydiacetylene-based materials and applications","field":"Chemistry","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke; Cégep de Sherbrooke","funders":"","keywords":"Triple bond; Hydrogen bond; Chemistry; van der Waals force; Crystallography; Stacking; Crystal structure; Supramolecular chemistry; Halogen; Halogen bond; Molecule; Crystal (programming language); Diacetylene; Carbamate; Stereochemistry; Polymerization; Double bond; Polymer chemistry; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","sts"],"consensus_categories":["sts"],"category_scores_codex":[0.0004286355,0.0006726318,0.0008302436,0.0005625442,0.002410189,0.0003478252,0.00163044,0.0005238651,0.0001331486],"category_scores_gemma":[0.0004177896,0.0006918255,0.0002723376,0.0004201389,0.003138997,0.0003719618,0.001001488,0.0006777588,2.557401e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004934835,"about_ca_system_score_gemma":0.00009576495,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008842219,"about_ca_topic_score_gemma":0.0009542707,"domain_scores_codex":[0.9968946,0.0001613403,0.0009324189,0.0009431292,0.0004369998,0.0006314976],"domain_scores_gemma":[0.9929157,0.0008338507,0.001135097,0.004446107,0.0002750622,0.0003941066],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0001453505,0.0003716172,0.008540963,0.0001904763,0.000375636,0.000004496339,0.0004003299,0.00006154631,0.9847878,0.003897992,0.00005838288,0.001165472],"study_design_scores_gemma":[0.0251481,0.004185618,0.2482699,0.002501264,0.004358041,0.001490182,0.009806118,0.01006017,0.1632786,0.0663482,0.4522204,0.01233352],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9902964,0.001705149,0.00008078221,0.001868487,0.00007519442,0.000499008,0.0006969862,0.0002750715,0.004502938],"genre_scores_gemma":[0.9891946,0.008759795,0.001094084,0.0001237475,0.0001278366,0.0002752801,0.0002490657,0.0001063407,0.00006922716],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.8215092,"threshold_uncertainty_score":0.9995739,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01770795743882769,"score_gpt":0.2553563437772071,"score_spread":0.2376483863383794,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}