Information card for entry 1560715

Structure parameters

• Formula: C2 H4 Cu N8 O4
• Calculated formula: C2 H4 Cu N8 O4
• SMILES: [Cu]12([n]3c4c5n(O1)nn[n]5[Cu]([OH2])([OH2])On4nn3)([OH2])([OH2])On1c(nnn1)c1n(nn[n]21)[O-]
• Title of publication: Design and synthesis of two energetic coordination polymers based on copper ion and 1H,1′H-[5,5′-bitetrazole]-1,1′-diol: A comparative study of the structure-property relationships
• Authors of publication: Guo, Zhaoqi; Liu, Xuemin; Chen, Xiang; Zhang, Cong; Yang, Guoping; Zhang, Yazhou; Ma, Haixia
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2018
• Journal volume: 268
• Pages of publication: 55 - 61
• a: 6.255 ± 0.004 Å
• b: 10.925 ± 0.006 Å
• c: 5.352 ± 0.003 Å
• α: 90°
• β: 91.592 ± 0.01°
• γ: 90°
• Cell volume: 365.6 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 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: 0.0728
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No