Information card for entry 4502277

Structure parameters

• Formula: C45 H60 N6 O9
• Calculated formula: C45 H60 N6 O9
• SMILES: O(c1cc2Cc3c(Cc4c(Cc2cc1OC)cc(OCc1nccn1C)c(OC)c4)cc(OCc1nccn1C)c(OC)c3)Cc1nccn1C.OCC.OCC.OCC
• Title of publication: Crystalline Self-Assembly of a Bowl-Like Cyclotriguaiacylene Derivative with Alcohol/Phenols by Hydrogen Bonding and C−H···π Interactions: The Self-Inclusion Extended Organic Frameworks
• Authors of publication: Shi, Yan-Yan; Sun, Junliang; Huang, Zhi-Tang; Zheng, Qi-Yu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 314
• a: 12.12 ± 0.002 Å
• b: 12.459 ± 0.003 Å
• c: 15.197 ± 0.003 Å
• α: 81.08 ± 0.03°
• β: 76.63 ± 0.03°
• γ: 80.09 ± 0.03°
• Cell volume: 2183.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No