Information card for entry 7053129

Structure parameters

• Formula: C7 H11 N9 O
• Calculated formula: C7 H11 N9 O
• SMILES: n1(nnnc1)CCN(CCn1nnnc1)C=O
• 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: 12.849 ± 0.003 Å
• b: 5.378 ± 0.002 Å
• c: 16.169 ± 0.005 Å
• α: 90°
• β: 102.5 ± 0.02°
• γ: 90°
• Cell volume: 1090.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No