Information card for entry 1515164

Structure parameters

• Formula: C41 H33.25 Cl0.25 F N9 O8.75
• Calculated formula: C40.89 H33.3 Cl0.26 F N9 O8.76
• SMILES: C(Cl)Cl.CO.O(Cc1ccccc1)C(=O)Nc1nc(ccc1)C(=O)Nc1nc(ccc1)C(=O)Nc1nc(ccc1)C(=O)Nc1nc(ccc1)C(=O)Nc1cccc(c1F)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: 10.4183 ± 0.001 Å
• b: 13.6836 ± 0.0013 Å
• c: 25.671 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3659.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0921
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No