Information card for entry 2209717

Structure parameters

• Chemical name: Urotropine‒2,2,3,3-tetramethylcyclopropanecarboxylic acid (1/1)
• Formula: C14 H26 N4 O2
• Calculated formula: C14 H26 N4 O2
• SMILES: OC(=O)C1C(C1(C)C)(C)C.N12CN3CN(C1)CN(C2)C3
• Title of publication: Urotropine‒2,2,3,3-tetramethylcyclopropanecarboxylic acid (1/1)
• Authors of publication: Hai Feng; Ya-Ping Lü; Hui-Min Zhang; Bing Tu; Zhi-Min Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3122 - o3123
• a: 10.2439 ± 0.0014 Å
• b: 7.0715 ± 0.0009 Å
• c: 42.491 ± 0.006 Å
• α: 90°
• β: 96.881 ± 0.002°
• γ: 90°
• Cell volume: 3055.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes