Information card for entry 8107238

Structure parameters

• Formula: C14 H16 N6 Ni O8
• Calculated formula: C14 H16 N6 Ni O8
• Title of publication: The crystal structure of diaqua-bis(pyrazolo[1,5-a]pyrimidine-3-carboxylato-κ2N,O)nickel(II) dihydrate, C14H16N6O8Ni
• Authors of publication: Hong, Deng-Feng; Li, Meng-Fei; Chu, Tian-Tian
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 867 - 868
• a: 6.3975 ± 0.0003 Å
• b: 11.6712 ± 0.0005 Å
• c: 11.7199 ± 0.0005 Å
• α: 90°
• β: 96.677 ± 0.004°
• γ: 90°
• Cell volume: 869.15 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No