Information card for entry 2012134

Structure parameters

• Common name: Hexamethylenetetramine-sebacic acid
• Chemical name: Decanedioic acid-1,3,5,7-Tetraazatricyclo[3.3.1.1^3,7^]decane (1/1)
• Formula: C16 H30 N4 O4
• Calculated formula: C16 H30 N4 O4
• SMILES: OC(=O)CCCCCCCCC(=O)O.N12CN3CN(C2)CN(C1)C3
• Title of publication: The lock-in phase in the urotropine‒sebacic acid system
• Authors of publication: Gardon, Manuel; Schönleber, Andreas; Chapuis, Gervais; Hostettler, Marc; Bonin, Michel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 936 - 938
• a: 5.903 ± 0.0012 Å
• b: 27.549 ± 0.006 Å
• c: 23.371 ± 0.005 Å
• α: 90°
• β: 101.22 ± 0.03°
• γ: 90°
• Cell volume: 3728 ± 1.4 ų
• Cell temperature: 215 ± 2 K
• Ambient diffraction temperature: 215 ± 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 all reflections: 0.111
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.625
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes