Information card for entry 7200862

Structure parameters

• Chemical name: HG-I1 N-(m-methoxyphenyl)tetrazolone
• Formula: C8 H8 N4 O2
• Calculated formula: C8 H8 N4 O2
• SMILES: N1(N=NNC1=O)c1cc(OC)ccc1
• Title of publication: Intermolecular interactions in the crystal structures of substituted tetrazolones
• Authors of publication: Rayat, Sundeep; Alawode, Olajide; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1892
• a: 12.414 ± 0.011 Å
• b: 19.068 ± 0.016 Å
• c: 7.19 ± 0.006 Å
• α: 90°
• β: 99.28 ± 0.02°
• γ: 90°
• Cell volume: 1680 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0997
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No