Information card for entry 7053444

Structure parameters

• Formula: C36 H42 N2 O2
• Calculated formula: C36 H42 N2 O2
• SMILES: c12cc(cc(c1C(=O)c1cc3c4C(=O)c5c(cc(cc5C)C)N3CCCCCCCCCCCCN2c1c4)C)C
• Title of publication: Basket-shaped quinacridone cyclophanes: synthesis, solid-state structures, and properties
• Authors of publication: Yu, Dingyi; Peng, Tai; Zhang, Hongyu; Bi, Hai; Zhang, Jingying; Wang, Yue
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 2213
• a: 8.3832 ± 0.0017 Å
• b: 12.547 ± 0.003 Å
• c: 13.805 ± 0.003 Å
• α: 87.6 ± 0.03°
• β: 83.31 ± 0.03°
• γ: 85.67 ± 0.03°
• Cell volume: 1437.3 ± 0.6 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: 0.2037
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No