Information card for entry 2214972

Structure parameters

• Chemical name: Diaqua(benzoato-κ^2^O,O')(2,9-dimethyl-1,10-phenanthroline-κ^2^N,N')nickel(II) nitrate dihydrate
• Formula: C21 H25 N3 Ni O9
• Calculated formula: C21 H25 N3 Ni O9
• SMILES: c1([n]2c3c(cc1)ccc1ccc(C)[n]([Ni]42([O]=C(c2ccccc2)O4)([OH2])[OH2])c31)C.N(=O)(=O)[O-].O.O
• Title of publication: Diaqua(benzoato-κ^2^<i>O</i>,<i>O</i>')(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) nitrate dihydrate
• Authors of publication: Xuan, Xiao-Peng; Zhao, Pei-Zheng; Tang, Qing-Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m2405 - m2405
• a: 10.4453 ± 0.0009 Å
• b: 22.2586 ± 0.0019 Å
• c: 9.966 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2317.1 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes