{"id":"W2037261502","doi":"10.1021/jp013983a","title":"Polymorphism, Structure, Guest Conformation, and Dynamics in the Inclusion Compound of 1,2-Dichloroethane with Tris(5-acetyl-3-thienyl) Methane:  a Combined Single Crystal and Powder X-ray Diffraction, <sup>13</sup>C CP/MAS, and <sup>2</sup>H NMR Study","year":2002,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph; Steacie Institute for Molecular Sciences","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Triclinic crystal system; Crystallography; Chemistry; Conformational isomerism; Monoclinic crystal system; Molecule; Crystal structure; 1,2-Dichloroethane; Nuclear magnetic resonance spectroscopy; Stereochemistry; 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":[0.0000756018,0.0001146628,0.0001725788,0.0001314538,0.0001141821,0.0002604758,0.0001667958,0.0001465633,0.000443333],"category_scores_gemma":[0.0001766277,0.0001459083,0.000105732,0.0001512274,0.0002341604,0.0001505624,0.0001194712,0.0001943209,0.00009487824],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002371561,"about_ca_system_score_gemma":0.0001525541,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001668429,"about_ca_topic_score_gemma":0.001488609,"domain_scores_codex":[0.9999355,0.000006923704,0.000005380361,0.00001413952,0.00002500661,0.00001302006],"domain_scores_gemma":[0.9998746,0.00003649206,0.00003559828,0.0000102949,0.00002766343,0.00001537287],"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":[0.00003709059,0.000003884209,0.0005434888,0.00001012189,0.000002087439,0.00003229292,0.00002750449,0.00008432981,0.998971,0.00001902082,0.000004559135,0.0002646029],"study_design_scores_gemma":[0.000004451811,0.0001041574,0.009217704,0.000002356434,0.00001023917,0.0001833405,0.00006083574,0.001989563,0.9880354,0.00001030278,0.0003761226,0.000005512158],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9994977,0.00007852488,0.0002266261,0.00000664223,6.760609e-7,0.000002258018,0.00003640115,0.000007019783,0.0001440872],"genre_scores_gemma":[0.9985723,0.00009929844,0.000704734,0.000006263901,0.000001038174,0.00000660052,0.0001510536,0.00001002704,0.0004485996],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001668429,"threshold_uncertainty_score":0.003317475,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009561201131017492,"score_gpt":0.2380708641060201,"score_spread":0.2285096629750026,"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."}}