Information card for entry 1500035

Structure parameters

• Formula: C22 H30 N12 O8 Zn
• Calculated formula: C22 H30 N12 O8 Zn
• SMILES: [Zn]([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: 8.409 ± 0.0009 Å
• b: 8.9126 ± 0.0009 Å
• c: 9.9452 ± 0.001 Å
• α: 86.016 ± 0.002°
• β: 86.98 ± 0.002°
• γ: 66.681 ± 0.001°
• Cell volume: 682.56 ± 0.12 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: 0.0245
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No