Information card for entry 2014540

Structure parameters

• Chemical name: mer-Diaquabis(1H-imidazole-κN^3^)(orotato-κ^2^N,O)nickel(II)
• Formula: C11 H14 N6 Ni O6
• Calculated formula: C11 H14 N6 Ni O6
• SMILES: [Ni]1([OH2])([OH2])(OC(=O)C2N1C(=O)NC(=O)C=2)([n]1cc[nH]c1)[n]1cc[nH]c1
• Title of publication: <i>mer</i>-Diaquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)(orotato-κ^2^<i>N</i>^3^,<i>O</i>^4^)nickel(II)
• Authors of publication: Uçar, İbrahim; Bulut, Ahmet; Yeşilel, Okan Zafer; Ölmez, Halis; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: m563 - m566
• a: 8.6201 ± 0.0006 Å
• b: 13.5104 ± 0.0007 Å
• c: 13.5612 ± 0.001 Å
• α: 90°
• β: 99.627 ± 0.006°
• γ: 90°
• Cell volume: 1557.11 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0325
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes