Information card for entry 8107554

Structure parameters

• Formula: C18 H19 Br N2 Ni O8
• Calculated formula: C18 H19 Br N2 Ni O8
• SMILES: [Ni]1([n]2c(c3cccc[n]13)cccc2)(OC(=O)c1cc(C(=O)[O-])cc(Br)c1)([OH2])([OH2])[OH2].O
• Title of publication: Crystal structure of triaqua-(5-bromoisophthalato-κ1 O)-(2,2′-bipyridine-κ2 N:N′)nickel(II) hydrate, C18H19BrN2NiO8
• Authors of publication: Shi, Zhen-Zhen; Chen, Jun-Ling
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 4
• Pages of publication: 759 - 761
• a: 16.7861 ± 0.0004 Å
• b: 7.0732 ± 0.0002 Å
• c: 17.1041 ± 0.0004 Å
• α: 90°
• β: 102.674 ± 0.002°
• γ: 90°
• Cell volume: 1981.31 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No