Information card for entry 4509395

Structure parameters

• Formula: C90 H84 Cl12 N36 O18 Zn6
• Calculated formula: C90 H84 Cl12 N36 O18 Zn6
• SMILES: c1cc2cc[n]1[Zn](Cl)(Cl)[n]1ccc(cc1)NC(=O)N1CCN(C(=O)Nc3cc[n](cc3)[Zn](Cl)(Cl)[n]3ccc(cc3)NC(=O)N3CCN(C(=O)Nc4cc[n](cc4)[Zn](Cl)(Cl)[n]4ccc(cc4)NC(=O)N4CCN(C(=O)Nc5cc[n](cc5)[Zn](Cl)(Cl)[n]5ccc(cc5)NC(=O)N5CCN(C(=O)Nc6cc[n](cc6)[Zn](Cl)(Cl)[n]6ccc(cc6)NC(=O)N6CCN(C(=O)Nc7cc[n](cc7)[Zn](Cl)(Cl)[n]7ccc(cc7)NC(=O)N7CCN(C(=O)N2)C7=O)C6=O)C5=O)C4=O)C3=O)C1=O
• 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: 37.1385 ± 0.0014 Å
• b: 37.1385 ± 0.0014 Å
• c: 10.149 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12122.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No