Information card for entry 1500036

Structure parameters

• Formula: C22 H30 Cd N12 O8
• Calculated formula: C22 H30 Cd N12 O8
• SMILES: [Cd]([OH2])([OH2])([OH2])([OH2])([n]1ccccc1)[n]1ccccc1.O=C1N(C(=O)N(C)c2nn[n-]c12)C.O=C1N(C)c2nn[n-]c2C(=O)N1C
• 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: 8.5015 ± 0.0004 Å
• b: 9.1721 ± 0.0005 Å
• c: 10.1821 ± 0.0005 Å
• α: 87.25 ± 0.001°
• β: 87.41 ± 0.001°
• γ: 65.661 ± 0.001°
• Cell volume: 722.29 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.023
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No