Information card for entry 1515163

Structure parameters

• Formula: C40 H32 Cl2 N10 O8
• Calculated formula: C40 H32 Cl2 N10 O8
• SMILES: C(Cl)Cl.O(C)C(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nc(NC(=O)c5nc(NC(=O)OCc6ccccc6)ccc5)ccc4)ccc3)ccc2)ccc1
• 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: 10.5003 ± 0.0013 Å
• b: 13.6695 ± 0.0017 Å
• c: 25.51 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3661.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No