Information card for entry 7219770

Structure parameters

• Formula: C18 H24 Br2 Cu N8 O2
• Calculated formula: C18 H20 Br2 Cu N8 O2
• Title of publication: Guest-containing supramolecular isomers of silver(i) 3,5-dialkyl-1,2,4-triazolates: syntheses, structures, and structural transformation behaviours
• Authors of publication: Yang, Xiao; Wang, Yu; Zhou, Hao-Long; Liu, Yi-Jiang; He, Chun-Ting; Lin, Rui-Biao; Zhang, Jie-Peng
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 46
• Pages of publication: 8843
• a: 10.9995 ± 0.0012 Å
• b: 8.8942 ± 0.001 Å
• c: 11.9732 ± 0.0014 Å
• α: 90°
• β: 108.727 ± 0.002°
• γ: 90°
• Cell volume: 1109.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No