Information card for entry 7223547

Structure parameters

• Formula: C39 H30 N4 Ni O9
• Calculated formula: C39 H30 N4 Ni O9
• SMILES: [Ni]12([n]3cccc4c3c3[n]1cccc3cc4)([n]1cccc3c1c1[n]2cccc1cc3)(OC(=O)c1cc(C(=O)[O-])ccc1c1ccc(C(=O)O)cc1)[OH2].O.O
• Title of publication: Exploring biphenyl-2,4,4′-tricarboxylic acid as a flexible building block for the hydrothermal self-assembly of diverse metal–organic and supramolecular networks
• Authors of publication: Shao, Yong-Liang; Cui, Yan-Hui; Gu, Jin-Zhong; Wu, Jiang; Wang, Ya-Wen; Kirillov, Alexander M.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 765
• a: 14.4 ± 0.002 Å
• b: 13.9197 ± 0.0017 Å
• c: 17.1576 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3439.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1888
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No