Information card for entry 2012438

Structure parameters

• Chemical name: Hexamethylenetetramine-2,4,6-trinitrophenol
• Formula: C12 H15 N7 O7
• Calculated formula: C12 H15 N7 O7
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[NH+]12CN3CN(C1)CN(C2)C3
• Title of publication: Hexamethylenetetraminium 2,4,6-trinitrophenolate
• Authors of publication: Usman, Anwar; Chantrapromma, Suchada; Fun, Hoong-Kun; Poh, Bo-Long; Karalai, Chatchanok
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o46 - o47
• a: 12.4995 ± 0.0002 Å
• b: 6.6344 ± 0.0001 Å
• c: 18.6203 ± 0.0002 Å
• α: 90°
• β: 107.022 ± 0.001°
• γ: 90°
• Cell volume: 1476.48 ± 0.04 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes