Information card for entry 4022561

Structure parameters

• Formula: C72 H68 N4 O11
• Calculated formula: C72 H68 N4 O11
• SMILES: c12c(cc(c(c1)C(C)c1c(cc(c(c1)C(C)c1c(cc(c(c1)C(C)c1c(cc(c(c1)C2C)O)O)O)O)O)O)O)O.c1cc(ccn1)/C=C/c1ccncc1.c1cc(ccn1)/C=C/c1ccncc1.c1ccccc1C(=O)C(=O)c1ccccc1.CCO
• 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: 13.4358 ± 0.0005 Å
• b: 13.735 ± 0.0005 Å
• c: 16.6613 ± 0.0006 Å
• α: 93.192 ± 0.001°
• β: 100.527 ± 0.001°
• γ: 103.187 ± 0.001°
• Cell volume: 2927.96 ± 0.19 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: 0.0967
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No