Information card for entry 1500033

Structure parameters

• Formula: C22 H30 N12 Ni O8
• Calculated formula: C22 H30 N12 Ni O8
• SMILES: [Ni]([OH2])([OH2])(n1nc2c(n1)N(C)C(=O)N(C)C2=O)([n]1ccccc1)(n1nc2C(=O)N(C(=O)N(C)c2n1)C)[n]1ccccc1.O.O
• Authors of publication: Carmen R. Maldonado; Miguel Quirós; Juan M. Salas
• Journal of publication: Polyhedron
• Year of publication: 2009
• Journal volume: 28
• Pages of publication: 911 - 916
• a: 8.4471 ± 0.0004 Å
• b: 8.6061 ± 0.0004 Å
• c: 11.4137 ± 0.0006 Å
• α: 83.422 ± 0.001°
• β: 69.44 ± 0.001°
• γ: 61.375 ± 0.001°
• Cell volume: 680.47 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0287
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No