Information card for entry 7230867

Structure parameters

• Formula: C21 H20 Br2 Cu N8 S
• Calculated formula: C21 H20 Br2 Cu N8 S
• Title of publication: Solvent-induced structural transformation and magnetic modulation in 1D copper(ii) polymers based on a semi-rigid ligand containing 4-amino-1,2,4-triazole
• Authors of publication: Wu, Xiang-Wen; Pan, Feng; Yin, Shi; Ge, Jing-Yuan; Jin, Guo-Xia; Wang, Peng; Ma, Jian-Ping
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 28
• Pages of publication: 3955
• a: 8.6476 ± 0.0003 Å
• b: 15.247 ± 0.0004 Å
• c: 20.5679 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2711.88 ± 0.15 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No