{"id":"W4213223757","doi":"10.1002/chem.202103846","title":"Robust S4⋅⋅⋅O Supramolecular Synthons: Structures of Radical‐Radical Cocrystals [p‐XC6F4CNSSN]2[TEMPO] (X=F, Cl, Br, I, CN)","year":2022,"lang":"en","type":"article","venue":"Chemistry - A European Journal","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Synthon; Supramolecular chemistry; Intermolecular force; Crystallography; Chemistry; Molecule; Crystal engineering; Density functional theory; Crystal structure; Computational chemistry; Stereochemistry","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":[0.0000604884,0.0002045169,0.0001867163,0.0001490765,0.000165172,0.0003087393,0.0002935715,0.0001627002,0.002096026],"category_scores_gemma":[0.0001314628,0.0001532912,0.00008506521,0.0001256326,0.000217317,0.000121435,0.0001958427,0.0003127819,0.0002584718],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000340189,"about_ca_system_score_gemma":0.0002108241,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007192711,"about_ca_topic_score_gemma":0.001060698,"domain_scores_codex":[0.9999543,0.000004390183,0.000003046797,0.00001057615,0.00001490776,0.00001273682],"domain_scores_gemma":[0.9999343,0.000009118227,0.00001664692,0.000005097308,0.000008856479,0.00002590022],"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":[0.0001957269,0.0000454828,0.0002485114,0.0000917419,0.00001102957,0.0001522158,0.00007470409,0.001362312,0.9938397,0.0009833252,0.0003757004,0.002619678],"study_design_scores_gemma":[0.0001225654,0.0005368171,0.004235985,0.00001131894,0.00002265501,0.0001301386,0.0001324195,0.01612576,0.9751868,0.0002368717,0.003235373,0.00002343088],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9971637,0.0001130905,0.0006776158,0.00003239654,0.00001640351,0.00001762003,0.0001011088,0.00007539715,0.001802734],"genre_scores_gemma":[0.9983205,0.00005253649,0.0008838022,0.00001107394,0.000003195886,0.00001616472,0.0001186632,0.00001580286,0.0005782967],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002096026,"threshold_uncertainty_score":0.00701189,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01293061693548766,"score_gpt":0.212159509186033,"score_spread":0.1992288922505453,"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."}}