Information card for entry 7206561

Structure parameters

• Formula: C28 H64 Ca4 Cu4 N8 O46
• Calculated formula: C28 H64 Ca4 Cu4 N8 O46
• SMILES: [Ca]12([O]3[Cu]45N(CC(=O)O5)C(=O)CC(N4CC3=[O]1[Ca]1([O]3[Cu]45N(CC(=O)O5)C(=O)CC(N4CC3=[O]21)=[O][Ca]1([O]2[Cu]34N(CC2=[O]1)C(=O)CC(=O)N3CC(=O)O4)([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2])=[O][Ca]1([O]2[Cu]34N(CC2=[O]1)C(=O)CC(=O)N3CC(=O)O4)([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O
• Title of publication: Peculiar structural findings in coordination chemistry of malonamide‒N,N′-diacetic acid
• Authors of publication: Konidaris, Konstantis F.; Powell, Annie K.; Kostakis, George E.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5872
• a: 6.6989 ± 0.0009 Å
• b: 19.186 ± 0.002 Å
• c: 22.557 ± 0.003 Å
• α: 90°
• β: 96.501 ± 0.011°
• γ: 90°
• Cell volume: 2880.5 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.1098
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No