Information card for entry 1519300

Structure parameters

• Formula: C34 H71 Cu N7 O10
• Calculated formula: C34 H71 Cu N7 O10
• SMILES: [Cu]123[N]4(CC[N]1(CC[N]2(CC[N]3(CC4)C[C@H](O)C(C)(C)C)C[C@H](O)C(C)(C)C)C[C@@H](O)C(C)(C)C)C[C@@H](O)C(C)(C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N#CC
• Title of publication: C34H71CuN7O10
• Authors of publication: Fallis, Ian A.; Gelbrich, Thomas; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 840
• a: 12.7896 ± 0.0002 Å
• b: 16.8418 ± 0.0003 Å
• c: 19.3694 ± 0.0003 Å
• α: 90°
• β: 91.553 ± 0.001°
• γ: 90°
• Cell volume: 4170.63 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No