Information card for entry 4502650

Structure parameters

• Formula: C30 H29 Cl N4 Ni O12
• Calculated formula: C30 H29 Cl N4 Ni O12
• SMILES: [Ni]12([n]3ccccc3c3cccc[n]13)([n]1ccccc1c1cccc[n]21)([OH2])Cl.c1(c(cc(c(c1)C(=O)O)C(=O)O)C(=O)[O-])C(=O)O.O.O.O
• Title of publication: Visible Concentration-Sensitive Structural Transformation
• Authors of publication: Sun, Ming-Ling; Zhang, Lei; Lin, Qi-Pu; Zhang, Jian; Yao, Yuan-Gen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1464
• a: 9.8074 ± 0.0018 Å
• b: 12.558 ± 0.003 Å
• c: 14.492 ± 0.003 Å
• α: 99.228 ± 0.012°
• β: 106.804 ± 0.009°
• γ: 110.289 ± 0.008°
• Cell volume: 1533.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0518
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No