Information card for entry 2011983

Structure parameters

• Chemical name: trans diaqua [tetrakis(3,5-dimethylopyrazole- N^2^)] nickel (II) dichloride
• Formula: C20 H36 Cl2 N8 Ni O2
• Calculated formula: C20 H36 Cl2 N8 Ni O2
• SMILES: [nH]1[n](c(cc1C)C)[Ni]([OH2])([OH2])([n]1c(cc(C)[nH]1)C)([n]1c(cc(C)[nH]1)C)[n]1[nH]c(cc1C)C.[Cl-].[Cl-]
• Title of publication: <i>trans</i>-Diaquatetrakis(3,5-dimethylpyrazole-<i>N</i>^2^)nickel(II) dichloride
• Authors of publication: Małecka, Magdalena; Rybarczyk, Agnieszka; Olszak, Tomasz A.; Malinowska, Katarzyna; Ochocki, Justyn
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 513 - 514
• a: 10.505 ± 0.003 Å
• b: 14.213 ± 0.002 Å
• c: 18.822 ± 0.003 Å
• α: 90°
• β: 92.77 ± 0.02°
• γ: 90°
• Cell volume: 2807 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes