Information card for entry 2012391

Structure parameters

• Chemical name: 3,5,7-triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane 2,4-dinitrophenolate monohydrate
• Formula: C12 H18 N6 O6
• Calculated formula: C12 H18 N6 O6
• SMILES: c1(cc(c([O-])cc1)N(=O)=O)N(=O)=O.C1[NH+]2CN3CN1CN(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: 7.861 ± 0.0005 Å
• b: 6.598 ± 0.0004 Å
• c: 14.4339 ± 0.0009 Å
• α: 90°
• β: 94.915 ± 0.001°
• γ: 90°
• Cell volume: 745.89 ± 0.08 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes