{"id":"W2793688853","doi":"10.1039/c8nj00437d","title":"Mechanochemistry and cocrystallization of 3-iodoethynylbenzoic acid with nitrogen-containing heterocycles: concurrent halogen and hydrogen bonding","year":2018,"lang":"en","type":"article","venue":"New Journal of Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Mechanochemistry; Halogen bond; Halogen; Hydrogen bond; Nitrogen; Organic chemistry; Molecule","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000958458,0.0001686066,0.0002275132,0.0001279749,0.0001394558,0.0001732735,0.0002515036,0.000127924,0.000625268],"category_scores_gemma":[0.0001812812,0.0001254494,0.00009237382,0.0001647268,0.0002134257,0.0001164502,0.0001652533,0.0002448465,0.0001274197],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002724851,"about_ca_system_score_gemma":0.0002019986,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001597544,"about_ca_topic_score_gemma":0.003199559,"domain_scores_codex":[0.9998882,0.00001284417,0.000005731017,0.00002085372,0.00004473687,0.00002764456],"domain_scores_gemma":[0.9998943,0.0000301173,0.00003064542,0.00001103922,0.00001223071,0.00002162685],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0000361552,0.00001404667,0.0001281449,0.00001170953,0.000004487252,0.00005186808,0.00001625988,0.0001023937,0.9988896,0.00006774931,0.00002171828,0.0006557518],"study_design_scores_gemma":[0.00001012911,0.00007326176,0.001171484,0.000001393856,0.000004621013,0.00006353054,0.00001640677,0.0009206232,0.9973602,0.000009635795,0.0003662125,0.000002541323],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9980368,0.0003678243,0.0005772635,0.00002264195,0.000008128149,0.000006316013,0.00002471275,0.00001928802,0.0009370877],"genre_scores_gemma":[0.998137,0.0002640066,0.0009794843,0.00001129532,0.000004449075,0.000008037631,0.00004695811,0.00001572822,0.0005332392],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001597544,"threshold_uncertainty_score":0.003176451,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009045340081077902,"score_gpt":0.2345214041366873,"score_spread":0.2254760640556094,"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."}}