Information card for entry 4025397

Structure parameters

• Formula: C7 H5 Cl N4 O
• Calculated formula: C7 H5 Cl N4 O
• SMILES: c1(Cl)n(c2ccccc2)nn(n1)=O
• Title of publication: The Tetrazole 3-N-Oxide Synthesis
• Authors of publication: Tal Harel; Shlomo Rozen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3141 - 3143
• a: 7.3861 ± 0.0019 Å
• b: 6.1929 ± 0.0016 Å
• c: 18.088 ± 0.005 Å
• α: 90°
• β: 99.191 ± 0.004°
• γ: 90°
• Cell volume: 816.7 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0795
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No