Information card for entry 8106142

Structure parameters

• Formula: C42 H42 N2 O6
• Calculated formula: C42 H42 N2 O6
• Title of publication: Crystal structure of diethyl 3,9-diphenyl-6,12-bis(3-methoxyphenyl)-3,9-diazahexacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,11-dicarboxylate, C42H42N2O6
• Authors of publication: Zhu, Hao; Guo, Ying-Ying; Liu, Shan; Li, Yi-Fan; Lan, Han-Yang; Zhuang, Peng-Yu; Zhong, Qi-Di
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 2
• Pages of publication: 327 - 328
• a: 6.9848 ± 0.0014 Å
• b: 20.816 ± 0.004 Å
• c: 11.543 ± 0.002 Å
• α: 90°
• β: 99.745 ± 0.005°
• γ: 90°
• Cell volume: 1654.1 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No