Information card for entry 7053128

Structure parameters

• Formula: C6 H9 N5 O2
• Calculated formula: C6 H9 N5 O2
• SMILES: n1(nnnc1)CCN1C(=O)OCC1
• Title of publication: Routes to novel mono- and bis-tetrazole compounds: synthesis, spectroscopic and structural characterization
• Authors of publication: Boland, Yves; Safin, Damir A.; Tinant, Bernard; Babashkina, Maria G.; Marchand-Brynaert, Jacqueline; Garcia, Yann
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 4
• Pages of publication: 1174
• a: 10.619 ± 0.003 Å
• b: 5.43 ± 0.002 Å
• c: 14.639 ± 0.005 Å
• α: 90°
• β: 108.69 ± 0.02°
• γ: 90°
• Cell volume: 799.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No