Information card for entry 2215012

Structure parameters

• Common name: (2,4,6-trinitrophenyl)guanidine
• Chemical name: (2,4,6-Trinitrophenyl)guanidine
• Formula: C7 H6 N6 O6
• Calculated formula: C7 H6 N6 O6
• SMILES: O=N(=O)c1c(N=C(N)N)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: (2,4,6-Trinitrophenyl)guanidine
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3759 - o3759
• a: 7.6596 ± 0.001 Å
• b: 7.7316 ± 0.001 Å
• c: 9.0411 ± 0.0012 Å
• α: 104.045 ± 0.003°
• β: 95.004 ± 0.002°
• γ: 103.121 ± 0.002°
• Cell volume: 500.08 ± 0.11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes