Information card for entry 2220305

Structure parameters

• Chemical name: Bis(dimethylmalonato-κ^2^<i>O</i>,<i>O</i>')bis[4-(4-pyridylamino- κ<i>N</i>^4^)pyridinium]nickel(II) hexahydrate
• Formula: C30 H44 N6 Ni O14
• Calculated formula: C30 H44 N6 Ni O14
• SMILES: c1[n]([Ni]23([n]4ccc(cc4)Nc4cc[nH+]cc4)(OC(=O)C(C)(C)C(=O)O2)OC(=O)C(C)(C)C(=O)O3)ccc(c1)Nc1cc[nH+]cc1.O.O.O.O.O.O
• Title of publication: Bis(dimethylmalonato-κ^2^<i>O</i>,<i>O</i>')bis[4-(4-pyridylamino-κ<i>N</i>^4^)pyridinium]nickel(II) hexahydrate
• Authors of publication: Farnum, Gregory A.; LaDuca, Robert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1603
• a: 18.428 ± 0.004 Å
• b: 8.0473 ± 0.0016 Å
• c: 23.731 ± 0.005 Å
• α: 90°
• β: 97.96 ± 0.03°
• γ: 90°
• Cell volume: 3485.3 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes