Information card for entry 2239812

Structure parameters

• Chemical name: 1-Carbamoylguanidinium bis(2,4,6-trinitrophenyl)azanide
• Formula: C14 H11 N11 O13
• Calculated formula: C14 H11 N11 O13
• SMILES: c1(c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)[N-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.C(=O)(N)NC(=[NH2+])N
• Title of publication: Crystal structure of the high-energy-density material guanylurea dipicrylamide
• Authors of publication: Deblitz, Raik; Hrib, Cristian G.; Hilfert, Liane; Edelmann, Frank T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: 111 - 114
• a: 7.9764 ± 0.0016 Å
• b: 8.6658 ± 0.0017 Å
• c: 15.278 ± 0.003 Å
• α: 87.79 ± 0.03°
• β: 76.18 ± 0.03°
• γ: 77.59 ± 0.03°
• Cell volume: 1001.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes