Information card for entry 1515165

Structure parameters

• Formula: C41 H33 N9 O9
• Calculated formula: C41 H33 N9 O9
• SMILES: O(Cc1ccccc1)C(=O)Nc1nc(ccc1)C(=O)Nc1nc(ccc1)C(=O)Nc1nc(ccc1)C(=O)Nc1nc(ccc1)C(=O)Nc1c(OC)c(ccc1)C(=O)OC
• Title of publication: Chiral crystallization of aromatic helical foldamers via complementarities in shape and end functionalities
• Authors of publication: Zhao, Huaiqing; Ong, Wei Qiang; Zhou, Feng; Fang, Xiao; Chen, Xueyuan; Li, Sam F. Y.; Su, Haibin; Cho, Nam-Joon; Zeng, Huaqiang
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 2042
• a: 7.8466 ± 0.0007 Å
• b: 33.387 ± 0.003 Å
• c: 14.0698 ± 0.0014 Å
• α: 90°
• β: 94.602 ± 0.002°
• γ: 90°
• Cell volume: 3674 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No