Information card for entry 7004316

Structure parameters

• Formula: C10 H18 Cu N4 O14 P4
• Calculated formula: C10 H18 Cu N4 O14 P4
• SMILES: [Cu]12(OP(=O)(C(Cn3c[nH+]cc3)(O)P(=O)(O1)O)O)OP(=O)(C(Cn1c[nH+]cc1)(O)P(=O)(O2)O)O
• Title of publication: Copper diphosphonates with zero-, one- and two-dimensional structures: ferrimagnetism in layer compound Cu3(ImhedpH)2·2H2O [ImhedpH4 = (1-C3H3N2)CH2C(OH)(PO3H2)2]
• Authors of publication: Cao, Deng-Ke; Xie, Xiao-Ji; Li, Yi-Zhi; Zheng, Li-Min
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 37
• Pages of publication: 5008 - 5015
• a: 6.0186 ± 0.0019 Å
• b: 8.509 ± 0.003 Å
• c: 10.039 ± 0.003 Å
• α: 80.652 ± 0.006°
• β: 78.583 ± 0.005°
• γ: 81.676 ± 0.006°
• Cell volume: 493.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No