Information card for entry 8105957

Structure parameters

• Formula: C16 H12 N4 O10 Zn
• Calculated formula: C16 H12 N4 O10 Zn
• SMILES: [Zn]123([n]4c(c([nH]c4c4ccccc4c4[n]1c(C(=O)O3)c([nH]4)C(=O)O)C(=O)O)C(=O)O2)[OH2].O
• Title of publication: Crystal structure of [aqua[2,2′-(1,2-phenylene)bis(1H-imidazole-4-carboxylato-5-carboxy)-κ4N3,N3′,O4,O4′] zinc(II)] monohydrate, C16H10N4O9Zn⋅H2O
• Authors of publication: Wang, Wen-Bin; Shi, Xin-Chang; Li, Ying-Ying; Cheng, Fang-Rong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 6
• Pages of publication: 1133 - 1135
• a: 18.6618 ± 0.001 Å
• b: 13.5466 ± 0.0006 Å
• c: 14.7722 ± 0.0008 Å
• α: 90°
• β: 108.481 ± 0.002°
• γ: 90°
• Cell volume: 3541.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No