Information card for entry 4022562

Structure parameters

• Formula: C70 H66 N4 O12
• Calculated formula: C70 H52 N4 O12
• 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.c1ccccc1C(=O)C(=O)c1ccccc1.O.O.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: 12.931 ± 0.0003 Å
• b: 14.907 ± 0.0003 Å
• c: 16.7803 ± 0.0004 Å
• α: 99.519 ± 0.001°
• β: 91.984 ± 0.001°
• γ: 98.532 ± 0.001°
• Cell volume: 3148.96 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2296
• Residual factor for significantly intense reflections: 0.1236
• Weighted residual factors for significantly intense reflections: 0.3105
• Weighted residual factors for all reflections included in the refinement: 0.3455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.529
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No