Information card for entry 4022559

Structure parameters

• Formula: C56 H50 N2 O10
• Calculated formula: C56 H50 N2 O10
• SMILES: Oc1cc(O)c2cc1C(c1c(O)cc(O)c(C(c3c(O)cc(O)c(C(c4c(O)cc(O)c(C2C)c4)C)c3)C)c1)C.O=C(c1ccccc1)C(=O)c1ccccc1.c1cc(ccn1)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: 10.06 ± 0.0004 Å
• b: 12.5603 ± 0.0004 Å
• c: 17.5682 ± 0.0006 Å
• α: 93.966 ± 0.001°
• β: 93.777 ± 0.001°
• γ: 96.381 ± 0.001°
• Cell volume: 2194.76 ± 0.13 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No