Information card for entry 2228674

Structure parameters

• Common name: hexamethylenetetraminium fumarate
• Chemical name: 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane (<i>E</i>)-3-carboxyprop-2-enoate
• Formula: C10 H16 N4 O4
• Calculated formula: C10 H16 N4 O4
• SMILES: C1[NH+]2CN3CN1CN(C2)C3.C(=O)(/C=C/C(=O)O)[O-]
• Title of publication: Redetermination of the salt hexamethylenetetraminium fumarate
• Authors of publication: Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o214
• a: 6.302 ± 0.0003 Å
• b: 16.0828 ± 0.0008 Å
• c: 11.2205 ± 0.0006 Å
• α: 90°
• β: 95.93 ± 0.002°
• γ: 90°
• Cell volume: 1131.15 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes