Information card for entry 2212133

Structure parameters

• Chemical name: 6-(4-Methoxyphenyl)-3-phenyl-1,2,4,5-tetrazine
• Formula: C16 H14 N4 O
• Calculated formula: C16 H14 N4 O
• SMILES: O(c1ccc(Cc2nnc(nn2)c2ccccc2)cc1)C
• Title of publication: 6-(4-Methoxyphenyl)-3-phenyl-1,2,4,5-tetrazine
• Authors of publication: Feng Xu; Wei-Xiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o914 - o915
• a: 8.599 ± 0.004 Å
• b: 15.255 ± 0.006 Å
• c: 11.794 ± 0.004 Å
• α: 90°
• β: 112.67 ± 0.02°
• γ: 90°
• Cell volume: 1427.6 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes