Information card for entry 2210728

Structure parameters

• Chemical name: Aqua(2,4-dihydroxybenzoato-κO^1^)bis(1,10-phenanthroline-κ^2^N,N')nickel(II) 2,4-dihydroxybenzoate monohydrate
• Formula: C38 H30 N4 Ni O10
• Calculated formula: C38 H30 N4 Ni O10
• SMILES: [Ni]12(OC(=O)c3c(O)cc(O)cc3)([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.[O-]C(=O)c1c(O)cc(O)cc1
• Title of publication: Aqua(2,4-dihydroxybenzoato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) 2,4-dihydroxybenzoate monohydrate
• Authors of publication: Qian Yang; Li Zhang; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2678 - m2680
• a: 12.347 ± 0.004 Å
• b: 13.408 ± 0.006 Å
• c: 13.578 ± 0.006 Å
• α: 118.829 ± 0.014°
• β: 90.106 ± 0.014°
• γ: 116.327 ± 0.013°
• Cell volume: 1697.1 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes