Information card for entry 4502279

Structure parameters

• Formula: C49 H54 N8 O9
• Calculated formula: C49 H54 N8 O9
• SMILES: O(c1cc2Cc3cc(OC)c(OCc4n(ccn4)C)cc3Cc3c(cc(OCc4n(ccn4)C)c(OC)c3)Cc2cc1OC)Cc1n(ccn1)C.Oc1cc(O)cc(O)c1.N#CC.N#CC
• 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: 12.25 ± 0.003 Å
• b: 29.054 ± 0.006 Å
• c: 13.003 ± 0.003 Å
• α: 90°
• β: 101.95 ± 0.03°
• γ: 90°
• Cell volume: 4527.6 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No