Information card for entry 8105724

Structure parameters

• Formula: C38 H34 N2 O4
• Calculated formula: C38 H34 N2 O4
• SMILES: O(C)C(=O)[C@]12[C@@H]3N([C@H]4[C@]5([C@@H](c6ccccc6)[C@@H]3[C@H]([C@H]5N([C@@H]14)c1ccccc1)[C@@H]2c1ccccc1)C(=O)OC)c1ccccc1.O(C)C(=O)[C@@]12[C@H]3N([C@@H]4[C@@]5([C@H](c6ccccc6)[C@H]3[C@@H]([C@@H]5N([C@H]14)c1ccccc1)[C@H]2c1ccccc1)C(=O)OC)c1ccccc1
• Title of publication: Crystal structure of dimethyl 1,4,6,9-tetraphenylhexahydro-3H-2,7,3,5-(epimethanetriyliminomethanetriyl)cyclopenta[b]pyridine-3,7(2H)-dicarboxylate, C38H34N2O4
• Authors of publication: Wang, Yin-Xin; Geng, Si-Qi; Qin, Jia-Rui; Zhang, Wen-Li; Zhong, Qi-Di
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 463 - 465
• a: 11.1158 ± 0.0019 Å
• b: 11.302 ± 0.002 Å
• c: 12.634 ± 0.002 Å
• α: 72.109 ± 0.002°
• β: 77.41 ± 0.002°
• γ: 82.648 ± 0.003°
• Cell volume: 1471 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No