Information card for entry 7200865

Structure parameters

• Chemical name: 1-(4-methoxyphenyl)-4-methyl-1,5-dihydro-5H-tetrazolone
• Formula: C9 H10 N4 O2
• Calculated formula: C9 H10 N4 O2
• SMILES: n1(nnn(c1=O)C)c1ccc(OC)cc1
• 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: 3.8317 ± 0.0003 Å
• b: 13.8861 ± 0.0013 Å
• c: 17.7714 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 945.57 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No