Information card for entry 8105130

Structure parameters

• Formula: C42 H42 F2 N2 O6
• Calculated formula: C42 H42 F2 N2 O6
• Title of publication: Crystal structure of diethyl 6,12-bis(4-fluorophenyl)-2,10-dimethoxy-3,9-diphenyl-3,9-diazatetracyclo[6.4.0.02,7.04,11]dodecane-1,5-dicarboxylate, C42H42F2N2O6
• Authors of publication: Guo, Yu-Kun; Chen, Shi-Jun; Zhang, Meng-Meng; Lan, Han-Yang; Wang, Yu-Cai; Zhong, Qi-Di
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 425 - 427
• a: 20.159 ± 0.003 Å
• b: 8.3357 ± 0.001 Å
• c: 21.372 ± 0.003 Å
• α: 90°
• β: 103.13 ± 0.003°
• γ: 90°
• Cell volume: 3497.4 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No