Information card for entry 2201472

Structure parameters

• Formula: C24 H32 Cl2 N8 Ni O4
• Calculated formula: C24 H32 Cl2 N8 Ni O4
• SMILES: c1(cc2Cc3[n](c4ccccc4[nH]3)[Ni]3([OH2])([OH2])([n]2[nH]1)[n]1c(cc(C)[nH]1)Cc1[n]3c2ccccc2[nH]1)C.[Cl-].[Cl-].O.O
• Title of publication: Diaquabis{2-[(5-méthylpyrazol-3-yl)méthyl]benzimidazole}nickel(II) dichloride dihydrate
• Authors of publication: Sbai, F.; Chkirate, K.; Regragui, R.; Essassi, E. M.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: m337 - m339
• a: 12.152 ± 0.001 Å
• b: 19.192 ± 0.002 Å
• c: 13.797 ± 0.001 Å
• α: 90 ± 0.001°
• β: 95.961 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 3200.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes