Information card for entry 4509397

Structure parameters

• Formula: C45 H42 Cl4 N18 O9 Zn2
• Calculated formula: C45 H42 Cl4 N18 O9 Zn2
• SMILES: c1ccc(c[n]1[Zn](Cl)(Cl)[n]1cccc(c1)NC(=O)N1C(=O)N(C(=O)Nc2ccc[n](c2)[Zn]([n]2cccc(c2)NC(=O)N2CCN(C2=O)C(=O)Nc2cccnc2)(Cl)Cl)CC1)NC(=O)N1CCN(C1=O)C(=O)Nc1cccnc1
• Title of publication: Microporous Nanotubular Self-Assembly of a Molecular Chair
• Authors of publication: Adarsh, N. N.; Kumar, D. Krishna; Dastidar, Parthasarathi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2979
• a: 31.71 ± 0.003 Å
• b: 7.8001 ± 0.0009 Å
• c: 20.153 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4984.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No