Information card for entry 2217513

Structure parameters

• Chemical name: Bis[1-hydroxyethylidenediphosphonato(1-)](1,10-phenanthroline)nickel(II) monohydrate
• Formula: C16 H22 N2 Ni O15 P4
• Calculated formula: C16 H22 N2 Ni O15 P4
• SMILES: c1ccc2c3[n]1[Ni]14(OP(=O)(C(C)(O)P(=O)(O1)O)O)([n]1cccc(c31)cc2)OP(=O)(C(C)(O)P(=O)(O4)O)O.O
• Title of publication: Bis[1-hydroxyethylidenediphosphonato(1{-})](1,10-phenanthroline)nickel(II) monohydrate
• Authors of publication: Zhang, Xiangdong; Ge, Chunhua; Zhang, Xiaoyan; Liu, Qitao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m398 - m398
• a: 17.108 ± 0.002 Å
• b: 18.572 ± 0.002 Å
• c: 7.5142 ± 0.0009 Å
• α: 90°
• β: 90.164 ± 0.002°
• γ: 90°
• Cell volume: 2387.5 ± 0.5 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: 0.0602
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes