Information card for entry 1500030

Structure parameters

• Formula: C36 H54 Cu2 N14 O18
• Calculated formula: C36 H54 Cu2 N14 O18
• SMILES: [Cu]12([n]3cccc4c3c3[n]2cccc3cc4)([OH][Cu]2([n]3cccc4ccc5ccc[n]2c5c34)([OH]1)[OH2])[OH2].O=C1N(C(=O)N(C)c2nn[n-]c12)C.O.O.O.O.O.O=C1N(C)c2nn[n-]c2C(=O)N1C.O.O.O.O.O
• Authors of publication: Carmen R. Maldonado; Miguel Quirós; Juan M. Salas
• Journal of publication: Inorganic Chemistry Communications
• Year of publication: 2010
• Journal volume: 13
• Pages of publication: 399 - 403
• a: 9.2352 ± 0.001 Å
• b: 11.433 ± 0.0013 Å
• c: 11.7995 ± 0.0013 Å
• α: 71.035 ± 0.002°
• β: 87.722 ± 0.002°
• γ: 77.265 ± 0.002°
• Cell volume: 1148.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No