Information card for entry 7223546

Structure parameters

• Formula: C42 H30 Cd N8 O12
• Calculated formula: C42 H30 Cd N8 O12
• SMILES: C(c1c(ccc(c1)C(=O)[O-])c1ccc(C(=O)O)cc1)(=[O][Cd]12([n]3cc[nH]c3c3[nH]cc[n]13)([n]1cc[nH]c1c1[nH]cc[n]21)[O]=C(c1cc(C(=O)[O-])ccc1c1ccc(C(=O)O)cc1)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: 8.0767 ± 0.0004 Å
• b: 9.4789 ± 0.0008 Å
• c: 13.3988 ± 0.0011 Å
• α: 73.886 ± 0.007°
• β: 83.844 ± 0.005°
• γ: 80.81 ± 0.006°
• Cell volume: 970.69 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1015
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No