{"id":"W2783485024","doi":"10.1107/s2056989017018564","title":"Further investigation on the nitration of BODIPY with cupric nitrate: crystal structures of 4,4-difluoro-1,3,5,7,8-pentamethyl-2-nitro-4-bora-3a,4a-diaza-<i>s</i>-indacene, 4,4-difluoro-3-nitro-8-phenyl-4-bora-3a,4a-diaza-<i>s</i>-indacene, and 3-chloro-6-ethyl-5,7,8-trimethyl-2-nitro-4,4-diphenyl-4-bora-3a,4a-diaza-<i>s</i>-indacene","year":2018,"lang":"en","type":"article","venue":"Acta Crystallographica Section E Crystallographic Communications","topic":"Luminescence and Fluorescent Materials","field":"Materials Science","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto; Brock University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Nitration; Nitro; Ring (chemistry); Dihedral angle; Crystal structure; Molecule; BODIPY; Hydrogen bond; Crystal (programming language); Crystallography; Medicinal chemistry; Stereochemistry; Organic chemistry; Fluorescence; Physics","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":[0.0001035583,0.0002411484,0.0002845488,0.00008397074,0.0002427595,0.0002157722,0.0005565253,0.0003106825,0.001274672],"category_scores_gemma":[0.0002062443,0.0001218993,0.000122124,0.0001405188,0.000252135,0.0001925717,0.0001675748,0.0005285222,0.0001612991],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007274252,"about_ca_system_score_gemma":0.0005525361,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007903971,"about_ca_topic_score_gemma":0.01061745,"domain_scores_codex":[0.9999174,0.000007287526,0.000003105205,0.00001548323,0.00003302403,0.00002370486],"domain_scores_gemma":[0.999895,0.00002704941,0.00002498266,0.000009138274,0.0000284895,0.00001535633],"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":[0.0001243946,0.00003588859,0.0002817595,0.0001436798,0.000008688601,0.0001487145,0.00006936752,0.001219049,0.9958212,0.0005450408,0.0003874185,0.001214776],"study_design_scores_gemma":[0.00007068493,0.0002273759,0.002854859,0.0000119799,0.00001235676,0.0001588293,0.00009239481,0.007055212,0.9859354,0.0001284203,0.003437777,0.00001471503],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.993076,0.0005185516,0.001425859,0.0001357954,0.00001932877,0.00003104552,0.000478183,0.00005063532,0.004264669],"genre_scores_gemma":[0.9921306,0.0004848281,0.00423628,0.00004712199,0.000004141251,0.00006602789,0.000790134,0.00002846033,0.002212347],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007903971,"threshold_uncertainty_score":0.0157159,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02357720819853631,"score_gpt":0.2444164161316923,"score_spread":0.220839207933156,"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."}}