Information card for entry 4313834

Structure parameters

• Formula: C12 H12 N10 O2 Zn
• Calculated formula: C12 H12 N10 O2 Zn
• SMILES: [OH2][Zn]12([n]3ccccc3c3nnnn13)([n]1ccccc1c1nnnn21)[OH2]
• Title of publication: Isolation and Crystallographic Characterization of a Solid Precipitate/Intermediate in the Preparation of 5-Substituted 1H-Tetrazoles from Nitrile in Water
• Authors of publication: Li-Zhong Wang; Zhi-Rong Qu; Hong Zhao; Xi-Sen Wang; Ren-Gen Xiong; Zi-Ling Xue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3969 - 3971
• a: 8.0738 ± 0.0007 Å
• b: 12.8349 ± 0.0011 Å
• c: 7.3339 ± 0.0007 Å
• α: 90°
• β: 96.204 ± 0.002°
• γ: 90°
• Cell volume: 755.53 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.542
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No