Information card for entry 2206760

Structure parameters

• Chemical name: cis-Aquachlorobis(1,10-phenanthroline)nickel(II) chloride 4-hydroxybenzoic acid dihydrate
• Formula: C31 H28 Cl2 N4 Ni O6
• Calculated formula: C31 H28 Cl2 N4 Ni O6
• SMILES: [Ni]12(Cl)([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.[Cl-].O.O.OC(=O)c1ccc(O)cc1
• Title of publication: <i>cis</i>-Aquachlorobis(1,10-phenanthroline)nickel(II) chloride 4-hydroxybenzoic acid dihydrate
• Authors of publication: Jian-Rong Su; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: m1738 - m1740
• a: 10.67 ± 0.005 Å
• b: 12.553 ± 0.005 Å
• c: 13.505 ± 0.005 Å
• α: 115.242 ± 0.012°
• β: 93.281 ± 0.017°
• γ: 110.841 ± 0.017°
• Cell volume: 1481.6 ± 1.1 ų
• Cell temperature: 295 ± 3 K
• Ambient diffraction temperature: 295 ± 3 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes