Information card for entry 4022564

Structure parameters

• Formula: C74 H70 N4 O10
• Calculated formula: C74 H70 N4 O10
• SMILES: Oc1c2cc(c(O)c1)C(CC)c1c(O)cc(O)c(c1)C(CC)c1c(O)cc(O)c(c1)C(CC)c1c(O)cc(O)c(c1)C2CC.O=C(c1ccccc1)C(=O)c1ccccc1.c1cc(ccn1)/C=C/c1ccncc1.c1cc(ccn1)/C=C/c1ccncc1
• Title of publication: Multiple Conformations of Benzil in Resorcinarene-Based Supramolecular Host Matrixes
• Authors of publication: Bao-Qing Ma; Yuegang Zhang; Philip Coppens
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9467 - 9472
• a: 13.9383 ± 0.0015 Å
• b: 14.215 ± 0.0013 Å
• c: 30.064 ± 0.003 Å
• α: 90°
• β: 92.134 ± 0.004°
• γ: 90°
• Cell volume: 5952.5 ± 1.1 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2797
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.2625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No