Information card for entry 2229874

Structure parameters

• Chemical name: (5-Aminoisophthalato-κ<i>N</i>)triaqua(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')nickel(II) trihydrate
• Formula: C20 H25 N3 Ni O10
• Calculated formula: C20 H25 N3 Ni O10
• SMILES: [Ni]1([OH2])([OH2])([OH2])([NH2]c2cc(cc(c2)C(=O)[O-])C(=O)[O-])[n]2cccc3c2c2[n]1cccc2cc3.O.O.O
• Title of publication: (5-Aminoisophthalato-κ<i>N</i>)triaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) trihydrate
• Authors of publication: Huang, Han; Zhang, Kou-Lin; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m444 - m445
• a: 10.1039 ± 0.001 Å
• b: 13.9448 ± 0.0014 Å
• c: 16.4237 ± 0.0016 Å
• α: 90°
• β: 95.522 ± 0.001°
• γ: 90°
• Cell volume: 2303.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes