Information card for entry 2221853

Structure parameters

• Chemical name: μ-Biphenyl-3,3',4,4'-tetracarboxylato-κ^2^<i>O</i>^3^:<i>O</i>^3'^- bis[triaqua(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')nickel(II)] hexahydrate
• Formula: C36 H46 N4 Ni2 O20
• Calculated formula: C36 H46 N4 Ni2 O20
• SMILES: C(=O)(c1c(ccc(c1)c1ccc(c(C(=O)O[Ni]2([n]3c(c4[n]2cccc4)cccc3)([OH2])([OH2])[OH2])c1)C(=O)[O-])C(=O)[O-])O[Ni]1([n]2c(c3[n]1cccc3)cccc2)([OH2])([OH2])[OH2].O.O.O.O.O.O
• Title of publication: μ-Biphenyl-3,3',4,4'-tetracarboxylato-κ^2^<i>O</i>^3^:<i>O</i>^3'^-bis[triaqua(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')nickel(II)] hexahydrate
• Authors of publication: Zhou, Dong; Shao, Min; He, Xiang; Zhao, Yongmei; Zhu, Shourong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: m562 - m563
• a: 7.5126 ± 0.0014 Å
• b: 12.088 ± 0.002 Å
• c: 12.285 ± 0.002 Å
• α: 105.445 ± 0.002°
• β: 98.075 ± 0.002°
• γ: 92.162 ± 0.003°
• Cell volume: 1061.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes