{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001840024,0.0002244391,0.0002379963,0.0002155135,0.00007133797,0.00007593953,0.0001341556,0.0001599471,0.0002616858],"category_scores_gemma":[0.0001008558,0.0002137406,0.0001176534,0.0003364553,0.0001455231,0.0003006007,0.00006674489,0.0002871369,0.000002203674],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004166801,"about_ca_system_score_gemma":0.00004858528,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001384341,"about_ca_topic_score_gemma":0.00002355256,"domain_scores_codex":[0.9986517,0.00005581769,0.0003980765,0.0004069959,0.0002131819,0.0002742638],"domain_scores_gemma":[0.9993655,0.0002075485,0.0000648831,0.0002203318,0.00005041562,0.00009130355],"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":[0.000108129,0.0001274048,0.0008703519,0.0004710499,0.00004667889,0.00005186978,0.0002251646,0.000116719,0.9935191,0.002378175,0.001317122,0.0007682738],"study_design_scores_gemma":[0.001272368,0.0001416308,0.0008312218,0.00132001,0.0001381665,0.0001220156,0.0006333153,0.004235819,0.951079,0.006214086,0.03332855,0.0006837915],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9215423,0.009033458,0.06377892,0.0001443701,0.0002211926,0.0002622017,0.000182342,0.000202482,0.004632671],"genre_scores_gemma":[0.9985567,0.000344886,0.0005277756,0.00001912812,0.00003918698,0.00004727041,0.00008107314,0.0000334345,0.0003505475],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.07701434,"threshold_uncertainty_score":0.8716088,"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."}}