{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003082915,0.0002913336,0.0004845031,0.00004337637,0.0002829269,0.00004331114,0.000341956,0.0001100957,0.00003706827],"category_scores_gemma":[0.00006731827,0.0001780919,0.00005414587,0.0002632895,0.0004296179,0.0002814171,0.0002333103,0.0007023825,1.638598e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009636937,"about_ca_system_score_gemma":0.00002333159,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005130712,"about_ca_topic_score_gemma":0.000008128666,"domain_scores_codex":[0.9984396,0.00007357784,0.000570016,0.0001995807,0.0004931082,0.0002241325],"domain_scores_gemma":[0.9982724,0.0004548623,0.0006088364,0.0003619687,0.0001864713,0.0001155082],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001662244,0.003939825,0.003199126,0.0006493455,0.0003685003,0.00003654452,0.03163382,0.00706742,0.9484947,0.0002555938,0.0003128396,0.002380096],"study_design_scores_gemma":[0.03350808,0.005246644,0.004587079,0.001363457,0.002413542,0.005126074,0.124889,0.4162004,0.3878033,0.01332194,0.002826752,0.002713671],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9982797,0.0003070268,0.0002509595,0.000502384,0.000002218158,0.0002365351,0.00005798142,0.00002137184,0.0003418272],"genre_scores_gemma":[0.9993611,0.0001275273,0.0001629684,0.00005263293,0.0001686722,0.000009338604,0.00002361843,0.00002566391,0.00006850786],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5606914,"threshold_uncertainty_score":0.7262378,"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."}}