Information card for entry 4316113

Structure parameters

• Formula: C12 H38 Cu N2 Na2 O22 P2
• Calculated formula: C12 H38 Cu N2 Na2 O22 P2
• SMILES: [Cu]12([n]3cccc4ccc5ccc[n]1c5c34)([OH2])OP(=O)([O-])OP(=O)(O2)[O-].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O
• 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: 6.9426 ± 0.0005 Å
• b: 10.9941 ± 0.0007 Å
• c: 19.4209 ± 0.0013 Å
• α: 100.248 ± 0.001°
• β: 90.574 ± 0.001°
• γ: 97.102 ± 0.001°
• Cell volume: 1446.73 ± 0.17 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No