Information card for entry 2012392

Structure parameters

• Chemical name: Hexamethylenetetramine-2,4-dinitrophenol Hydrate
• Formula: C12 H18 N6 O6
• Calculated formula: C12 H18 N6 O6
• SMILES: N(=O)(=O)c1cc(N(=O)=O)c([O-])cc1.[NH+]12CN3CN(C1)CN(C3)C2.O
• Title of publication: The 143 and 300K polymorphs of hexamethylenetetraminium 2,4-dinitrophenolate monohydrate
• Authors of publication: Anwar Usman; Suchada Chantrapromma; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1443 - 1446
• a: 6.3877 ± 0.0004 Å
• b: 7.9017 ± 0.0005 Å
• c: 14.4042 ± 0.0009 Å
• α: 84.412 ± 0.001°
• β: 86.367 ± 0.001°
• γ: 89.304 ± 0.001°
• Cell volume: 722.11 ± 0.08 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.1015
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1971
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes