Information card for entry 4513533

Structure parameters

• Formula: C42 H26 Cl12 N4 Ni O10
• Calculated formula: C42 H26 Cl12 N4 Ni O10
• SMILES: [Ni]12([OH2])(OC(=O)[C@@H]3[C@@H]([C@]4(Cl)C(=C(Cl)[C@@]3(Cl)C4(Cl)Cl)Cl)C(=O)[O-])([n]3c4c5[n]2cccc5ccc4ccc3)[n]2c3c(ccc4c3[n]1ccc4)ccc2.ClC1=C(Cl)[C@@]2(Cl)[C@@H](C(=O)O)[C@H]([C@]1(Cl)C2(Cl)Cl)C(=O)O.O
• Title of publication: Syntheses, Crystal Structures, and Properties of Four Metal‒Organic Complexes Based on 1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic Acid
• Authors of publication: Yang, Jie; Liu, Xiaobin; Wang, Xiaoqing; Dai, Fangna; Zhou, Yan; Dong, Bin; Zhang, Liangliang; Liu, Yanru; Sun, Daofeng
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 4198
• a: 12.1783 ± 0.0004 Å
• b: 12.6524 ± 0.0006 Å
• c: 16.6968 ± 0.0006 Å
• α: 95.897 ± 0.003°
• β: 99.86 ± 0.003°
• γ: 104.902 ± 0.004°
• Cell volume: 2420.19 ± 0.18 ų
• Cell temperature: 267.48 ± 0.1 K
• Ambient diffraction temperature: 267.48 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No