{"id":"W3200954254","doi":"10.26434/chemrxiv.12620087.v1","title":"Halogen Bonding to the Azulene Pi-System: Cocrystal Design of Pleochroism","year":2020,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid; Compute Canada","keywords":"Cocrystal; Chromophore; Halogen bond; Chemistry; Halogen; Pleochroism; Crystallography; Photochemistry; Crystal structure; Hydrogen bond; Molecule; Organic chemistry","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":[0.000149763,0.0002059188,0.0003101181,0.0001537191,0.0002501283,0.0004268482,0.0004806744,0.0001615115,0.001007736],"category_scores_gemma":[0.0001916956,0.0001623855,0.0001469163,0.0001897447,0.0002816882,0.0002892852,0.0003488435,0.0005152873,0.000288211],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005046293,"about_ca_system_score_gemma":0.0003738266,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008063721,"about_ca_topic_score_gemma":0.001410054,"domain_scores_codex":[0.999916,0.00001441015,0.000005059569,0.00002073005,0.00002897882,0.00001489183],"domain_scores_gemma":[0.9999324,0.00001471362,0.00001160906,0.00001476203,0.00001245432,0.00001420813],"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":[0.0002433377,0.0001511408,0.0008652686,0.0003367013,0.00004728684,0.0003161948,0.0001457889,0.02259753,0.9149668,0.02947055,0.0008339543,0.0300254],"study_design_scores_gemma":[0.0001117359,0.0005488734,0.0006487519,0.0000180309,0.00003769041,0.0002673618,0.00008980721,0.05204433,0.9251577,0.001935455,0.01911161,0.0000286742],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.926756,0.001635896,0.05828433,0.0002623131,0.00005988792,0.000128012,0.0001997809,0.0002203495,0.01245342],"genre_scores_gemma":[0.9580585,0.001248679,0.03829804,0.0000674221,0.000006755761,0.0001375049,0.0001679051,0.0001087371,0.001906437],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001007736,"threshold_uncertainty_score":0.003661335,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03709778816742403,"score_gpt":0.2621524479731705,"score_spread":0.2250546598057465,"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."}}