Information card for entry 7106463

Structure parameters

• Formula: C34 H28 Cl2 N8 O7
• Calculated formula: C34 H28 Cl2 N8 O7
• SMILES: ClCCl.O(C)C(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nc(NC(=O)OCc5ccccc5)ccc4)ccc3)ccc2)ccc1
• Title of publication: Computational prediction and experimental verification of pyridine-based helical oligoamides containing four repeating units per helical turn
• Authors of publication: 'Wei Qiang Ong; Huaiqing Zhao; Zhiyun Du; Jared Ze Yang Yeh; Changliang Ren; Leon Zhen Wei Tan; Kun Zhang; Huaqiang Zeng
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6416
• a: 14.2827 ± 0.0005 Å
• b: 18.5948 ± 0.0008 Å
• c: 25.6428 ± 0.001 Å
• α: 90°
• β: 101.134 ± 0.001°
• γ: 90°
• Cell volume: 6682.1 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.1085
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No