Information card for entry 4316112

Structure parameters

• Formula: C12 H12 Cu N2 O8 P2
• Calculated formula: C12 H12 Cu N2 O8 P2
• SMILES: [Cu]12(OP(=O)(O)OP(=O)(O1)O)([OH2])[n]1cccc3ccc4ccc[n]2c4c13
• Title of publication: Expanding Monomeric Pyrophosphate Complexes beyond Platinum
• Authors of publication: Nadia Marino; Anthony R. Vortherms; Amanda E. Hoffman; Robert P. Doyle
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6790 - 6792
• a: 8.1826 ± 0.0009 Å
• b: 20.643 ± 0.002 Å
• c: 8.9302 ± 0.001 Å
• α: 90°
• β: 91.123 ± 0.002°
• γ: 90°
• Cell volume: 1508.1 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No