Information card for entry 2205013

Structure parameters

• Chemical name: Aquabis(3,5-dicarboxybenzoato-κO)bis(hexamethylenetetramine-κN)nickel(II)
• Formula: C30 H36 N8 Ni O13
• Calculated formula: C30 H36 N8 Ni O13
• SMILES: C1N2CN3C[N](C2)([Ni](OC(=O)c2cc(C(=O)O)cc(c2)C(=O)O)([OH2])([N]24CN5CN(CN(C5)C2)C4)OC(=O)c2cc(cc(c2)C(=O)O)C(=O)O)CN1C3
• Title of publication: Aquabis(3,5-dicarboxybenzoato-κ<i>O</i>)bis(hexamethylenetetramine-κ<i>N</i>)nickel(II)
• Authors of publication: Gao, Shan; Huo, Li-Hua; Zhao, Hui; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m392 - m393
• a: 20.61 ± 0.004 Å
• b: 12.246 ± 0.002 Å
• c: 12.907 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3257.6 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes