Information card for entry 2219923

Structure parameters

• Chemical name: hexamethylenetetramine‒4-nitrophenol‒water (1/2/1)
• Formula: C18 H24 N6 O7
• Calculated formula: C18 H24 N6 O7
• SMILES: Oc1ccc(N(=O)=O)cc1.Oc1ccc(N(=O)=O)cc1.O.N12CN3CN(C1)CN(C2)C3
• Title of publication: Non-merohedrally twinned hexamethylenetetramine‒4-nitrophenol‒water (1/2/1), triclinic modification
• Authors of publication: Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2195
• a: 6.9325 ± 0.0001 Å
• b: 11.6867 ± 0.0002 Å
• c: 25.0826 ± 0.0005 Å
• α: 96.728 ± 0.001°
• β: 92.449 ± 0.001°
• γ: 89.971 ± 0.001°
• Cell volume: 2016.28 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes