{"id":"W4309677603","doi":"10.1021/acs.joc.2c01706","title":"Accurate Crystal Structures of C<sub>12</sub>H<sub>9</sub>CN, C<sub>12</sub>H<sub>8</sub>(CN)<sub>2</sub>, and C<sub>16</sub>H<sub>11</sub>CN Valence Isomers Using Nonspherical Atomic Scattering Factors","year":2022,"lang":"en","type":"article","venue":"The Journal of Organic Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Lethbridge","funders":"Natural Sciences and Engineering Research Council of Canada; University of Lethbridge","keywords":"Nitrile; Bond length; Crystallography; Crystal structure; Neutron diffraction; Molecular geometry; Chemistry; Anisotropy; Materials science; Molecule; Physics; Organic chemistry; Optics","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":[0.0006513828,0.0005302317,0.000612643,0.0004027637,0.0006874344,0.0009237076,0.0009636126,0.0007245789,0.005269753],"category_scores_gemma":[0.001000983,0.0003689843,0.0003116413,0.0009168844,0.0003062352,0.000719642,0.0004220078,0.001285577,0.0009463009],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009176251,"about_ca_system_score_gemma":0.001531584,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009116914,"about_ca_topic_score_gemma":0.01635969,"domain_scores_codex":[0.9995043,0.0000522548,0.00002331047,0.00008811311,0.0002840073,0.00004793277],"domain_scores_gemma":[0.9995177,0.0001000746,0.00005622371,0.000106043,0.000198435,0.00002162874],"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":[0.001151473,0.0003135532,0.0128625,0.00279343,0.0002456561,0.0006718005,0.001139626,0.1162451,0.6226014,0.03421764,0.06636138,0.1413964],"study_design_scores_gemma":[0.0006933047,0.0005988659,0.01334702,0.0002231573,0.0002022979,0.0005636807,0.001121016,0.3859412,0.4634746,0.006524773,0.1271292,0.0001808837],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8751528,0.002289474,0.06426662,0.0008514912,0.0001900006,0.0002033764,0.02994264,0.00171748,0.0253861],"genre_scores_gemma":[0.8358773,0.002068049,0.1036078,0.0001119832,0.00003949063,0.0003695241,0.04980173,0.0007787254,0.007345369],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009116914,"threshold_uncertainty_score":0.01812768,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01157775659312564,"score_gpt":0.2247675043316122,"score_spread":0.2131897477384865,"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."}}