{"id":"W4399497175","doi":"10.1021/acs.cgd.4c00517","title":"Suppression of Disorder in Benzamide and Thiobenzamide Crystals by Fluorine Substitution","year":2024,"lang":"en","type":"article","venue":"Crystal Growth & Design","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Basic Energy Sciences; Division of Materials Research; Christian Doppler Forschungsgesellschaft; Materials Research Science and Engineering Center, Harvard University; Sandoz; Österreichische Nationalstiftung für Forschung, Technologie und Entwicklung; York University; Argonne National Laboratory; U.S. Department of Energy; Office of Science; Division of Chemistry; Universität Innsbruck; University College London; Imperial College London; National Science Foundation","keywords":"Benzamide; Fluorine; Substitution (logic); Hydrogen bond; Materials science; Crystallography; Chemistry; Molecule; Stereochemistry; Organic chemistry; Computer science","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001383678,0.0002056279,0.0002263225,0.0001854062,0.0001848032,0.0003041388,0.0002400292,0.0001674802,0.001126458],"category_scores_gemma":[0.000328573,0.0001871045,0.00008008097,0.0001999555,0.000213847,0.0001906304,0.0001939354,0.0002883273,0.000213098],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002818593,"about_ca_system_score_gemma":0.0003082346,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002174,"about_ca_topic_score_gemma":0.004634473,"domain_scores_codex":[0.9998755,0.00001571683,0.00001101984,0.00002299286,0.000046847,0.00002786522],"domain_scores_gemma":[0.9997463,0.00006751285,0.00008464594,0.00002395289,0.000041961,0.0000356584],"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":[0.0001189394,0.00002172219,0.0003880726,0.00002417065,0.000003351916,0.00005671488,0.000031614,0.0003282971,0.9969944,0.0001156644,0.0001151878,0.001801906],"study_design_scores_gemma":[0.00003088581,0.00009489244,0.001868334,0.000004686059,0.000003935827,0.00007207657,0.00001893268,0.002286851,0.994288,0.00003976444,0.001286037,0.000005488207],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9946824,0.0003915759,0.002366398,0.00008254175,0.00001609445,0.00001692488,0.0001914523,0.0001334077,0.002119196],"genre_scores_gemma":[0.9931586,0.0003658139,0.004492102,0.0000379997,0.000006707135,0.00003286509,0.0003336097,0.0000991438,0.001473097],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002174,"threshold_uncertainty_score":0.004322708,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01024581140915196,"score_gpt":0.242150254531196,"score_spread":0.231904443122044,"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."}}