Information card for entry 8102064

Structure parameters

• Common name: melamine 2,4,6,2',4',6'-hexanitrodiphenylamine hydrate
• Chemical name: melaminium dipicrylaminate hydrate
• Formula: C15 H13 N13 O13
• Calculated formula: C15 H13 N13 O13
• SMILES: O=N(=O)c1c([N-]c2c(N(=O)=O)cc(N(=O)=O)cc2N(=O)=O)c(N(=O)=O)cc(N(=O)=O)c1.O.n1c([nH+]c(nc1N)N)N
• Title of publication: Crystal structure of melaminium dipicrylaminate hydrate, [C~3~N~3~H (NH~2~)~3~][N{C~6~H~2~(NO~2~)~3~}~2~] · H~2~O
• Authors of publication: Du, Z.-X.; Han, M.-L.; Wang, J.-G.; Qin, J.-H.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 499 - 500
• a: 11.499 ± 0.0013 Å
• b: 9.6536 ± 0.0011 Å
• c: 20.372 ± 0.002 Å
• α: 90°
• β: 90.82 ± 0.002°
• γ: 90°
• Cell volume: 2261.2 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No