{"id":"W2904063067","doi":"10.1021/acs.cgd.8b01694","title":"Molecular Organization in Crystals of Bis(diaminotriazinyl)-Substituted Derivatives of Benzene, Pyridine, and Pyrazine","year":2018,"lang":"en","type":"article","venue":"Crystal Growth & Design","topic":"Synthesis and Characterization of Heterocyclic Compounds","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal; Université du Québec à Trois-Rivières","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Canada Foundation for Innovation","keywords":"Pyrazine; Hydrogen bond; Pyridine; Benzene; Chemistry; Crystallography; Molecule; Crystal structure; Aryl; Group (periodic table); Stereochemistry; Medicinal chemistry; Organic chemistry; Alkyl","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001520715,0.0001992815,0.0003786647,0.0001415072,0.0000472808,0.00002506266,0.0001875552,0.0001271568,0.000324468],"category_scores_gemma":[0.0004752484,0.0002020063,0.0000381731,0.0005689062,0.0002460658,0.0001738524,0.00007503665,0.00006706883,0.000001069592],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002728907,"about_ca_system_score_gemma":0.00006947375,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001780276,"about_ca_topic_score_gemma":0.000002843931,"domain_scores_codex":[0.998693,0.00005245651,0.0005562573,0.0002900051,0.0002164449,0.0001918425],"domain_scores_gemma":[0.9988309,0.0001518534,0.0003061015,0.0002448146,0.0003991783,0.00006713947],"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":[0.00007520441,0.0001153456,0.009371851,0.0001558903,0.00003726954,0.000004962487,0.000308811,0.00002112559,0.9887471,0.0007507902,0.0000274338,0.0003842747],"study_design_scores_gemma":[0.0007220235,0.0000605306,0.015369,0.000148547,0.0000260909,0.000007721442,0.0001096136,0.0005278015,0.9825101,0.0002164902,0.0001099687,0.0001921009],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9657722,0.0001463815,0.03280214,0.00004897108,0.00003584276,0.0001134422,0.00002123151,0.00003800659,0.001021787],"genre_scores_gemma":[0.9983056,0.00005709394,0.001452614,0.00001985224,0.00005738789,0.000007945067,0.00003853086,0.00003674624,0.00002429713],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03253334,"threshold_uncertainty_score":0.8237578,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01456902349636746,"score_gpt":0.2241699451753247,"score_spread":0.2096009216789573,"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."}}