Information card for entry 4328737

Structure parameters

• Formula: C11 H11 Br3 N2 Zn
• Calculated formula: C11 H11 Br3 N2 Zn
• SMILES: [Zn](Br)(Br)(Br)[n]1ccc(c2cc[n+](cc2)C)cc1
• Title of publication: Photochromic Metal Complexes of N-Methyl-4,4'-Bipyridinium: Mechanism and Influence of Halogen Atoms
• Authors of publication: Xiang-Ying Lv; Ming-Sheng Wang; Chen Yang; Guan-E Wang; Shuai-Hua Wang; Rong-Guang Lin; Guo-Cong Guo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4015 - 4019
• a: 10.612 ± 0.004 Å
• b: 22.647 ± 0.008 Å
• c: 12.76 ± 0.005 Å
• α: 90°
• β: 109.363 ± 0.005°
• γ: 90°
• Cell volume: 2893.2 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No