Information card for entry 2229091

Structure parameters

• Chemical name: Tris(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) 5-hydroxyisophthalate monohydrate
• Formula: C14 H30 N6 Ni O6
• Calculated formula: C14 H30 N6 Ni O6
• SMILES: [Ni]123([NH2]CC[NH2]3)([NH2]CC[NH2]1)[NH2]CC[NH2]2.Oc1cc(C(=O)[O-])cc(c1)C(=O)[O-].O
• Title of publication: Tris(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) 5-hydroxyisophthalate monohydrate
• Authors of publication: Wang, Shu-Hong; Zhang, Bin; Wang, Cheng; Xu, Guo-Qiang; Xie, Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m257 - m258
• a: 8.208 ± 0.005 Å
• b: 14.59 ± 0.005 Å
• c: 16.581 ± 0.005 Å
• α: 90°
• β: 97.747 ± 0.005°
• γ: 90°
• Cell volume: 1967.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes