{"id":"W3097089333","doi":"10.1039/d0cc04758a","title":"Halogen bonding to the azulene π-system: cocrystal design of pleochroism","year":2020,"lang":"en","type":"article","venue":"Chemical Communications","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":34,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada; Government of Canada","keywords":"Cocrystal; Azulene; Halogen bond; Chemistry; Halogen; Pleochroism; Combinatorial chemistry; Hydrogen bond; Crystallography; Organic chemistry; Molecule; Crystal structure","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":[0.0001645969,0.0002121817,0.0002988538,0.0001795444,0.0002569285,0.0004330107,0.0005509339,0.0001680756,0.0008889756],"category_scores_gemma":[0.0002242219,0.0001806837,0.000140535,0.0001888841,0.0003339371,0.0003363623,0.000415252,0.0004863722,0.0002695138],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005139065,"about_ca_system_score_gemma":0.0003745474,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008717364,"about_ca_topic_score_gemma":0.001829082,"domain_scores_codex":[0.9999003,0.00001815157,0.000006373168,0.00002424443,0.0000286714,0.00002215307],"domain_scores_gemma":[0.9999115,0.00001866701,0.00001690333,0.00001693231,0.00001595514,0.00001993934],"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":[0.0002062974,0.0001268746,0.0007491284,0.0002804863,0.00003890493,0.0003384196,0.0001809029,0.01337425,0.9391218,0.02228633,0.0005855125,0.02271104],"study_design_scores_gemma":[0.0001012035,0.0006025473,0.0007282463,0.00002167141,0.00003591661,0.0003346555,0.0001312702,0.03075845,0.9491265,0.001542217,0.01658311,0.0000343601],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9437189,0.00141876,0.0445639,0.0002449163,0.00005332138,0.0001203158,0.0001374929,0.0001795823,0.009562783],"genre_scores_gemma":[0.9785443,0.001054732,0.01877572,0.00006214051,0.000006361775,0.00009667748,0.000095841,0.00006293349,0.001301202],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0008889756,"threshold_uncertainty_score":0.003728688,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05970286253947375,"score_gpt":0.2761269475053226,"score_spread":0.2164240849658489,"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."}}