Information card for entry 4504287

Structure parameters

• Formula: C10 H12 Cu N12 O3
• Calculated formula: C10 H12 Cu N12 O3
• SMILES: c1ncc2[n](c1)[Cu]1(n3c2nnn3)([OH2])(n2c(c3cncc[n]13)nnn2)[OH2].O
• Title of publication: Metal-Directed Supramolecular Architectures: From Mononuclear to 3D Frameworks Based on In Situ Tetrazole Ligand Synthesis
• Authors of publication: Li, Zhen; Li, Mian; Zhou, Xiao-Ping; Wu, Tao; Li, Dan; Ng, Seik Weng
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 1992
• a: 13.0083 ± 0.001 Å
• b: 7.316 ± 0.0006 Å
• c: 16.8582 ± 0.0013 Å
• α: 90°
• β: 101.922 ± 0.001°
• γ: 90°
• Cell volume: 1569.8 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/n 1
• Hall space group symbol: -C 2yac
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No