{"id":"W3095346090","doi":"10.1021/acs.cgd.0c01173","title":"Chalcogen-Bonded Cocrystals of Substituted Pyridine <i>N</i>-Oxides and Chalcogenodiazoles: An X-ray Diffraction and Solid-State NMR Investigation","year":2020,"lang":"en","type":"article","venue":"Crystal Growth & Design","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":39,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chalcogen; Chemistry; Crystallography; NMR spectra database; Chemical shift; Nuclear magnetic resonance spectroscopy; Solid-state nuclear magnetic resonance; Organic chemistry; Physical chemistry; Spectral line","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":[0.00008868942,0.0002684816,0.0002704962,0.0002177847,0.0001917292,0.0003184477,0.0004285698,0.0001833425,0.0007810165],"category_scores_gemma":[0.0002467576,0.0002031008,0.0001259488,0.0003588495,0.0002523669,0.0001403051,0.0001820046,0.0002929592,0.00016653],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000491482,"about_ca_system_score_gemma":0.000246226,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002729104,"about_ca_topic_score_gemma":0.004952616,"domain_scores_codex":[0.9997938,0.00001645044,0.00001334293,0.00004990763,0.0001001678,0.0000263616],"domain_scores_gemma":[0.9998056,0.00003449714,0.00005601862,0.00001716116,0.00004896046,0.00003770332],"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":[0.00006637487,0.00001924332,0.0005969089,0.00004413443,0.00001312988,0.0001632846,0.00003658367,0.0001575909,0.9975137,0.00006672267,0.00005567385,0.001266773],"study_design_scores_gemma":[0.000009839043,0.0001042844,0.005181442,0.000004388989,0.00001446495,0.0001666532,0.00006690122,0.001321559,0.9923522,0.00001110696,0.0007624029,0.000004830057],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9977422,0.0004657427,0.0005634155,0.00002224035,0.000008508967,0.000006658902,0.0001911962,0.00002922664,0.0009708518],"genre_scores_gemma":[0.9958313,0.0003495784,0.002066571,0.00001979679,0.000006048399,0.00001321273,0.0005701342,0.00003444235,0.001108931],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002729104,"threshold_uncertainty_score":0.005426466,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03197027252202763,"score_gpt":0.24309831856668,"score_spread":0.2111280460446524,"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."}}