Information card for entry 2103911

Structure parameters

• Formula: C17 H32 N4 O4
• Calculated formula: C17 H32 N4 O4
• SMILES: C1N2CN3CN1CN(C2)C3.OC(=O)CCCCCCCCCC(=O)O
• Title of publication: Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature
• Authors of publication: Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: 416 - 427
• a: 5.9085 ± 0.0003 Å
• b: 28.0422 ± 0.0019 Å
• c: 23.5878 ± 0.0011 Å
• α: 90°
• β: 103.174 ± 0.005°
• γ: 90°
• Cell volume: 3805.3 ± 0.4 ų
• Cell temperature: 214 K
• Ambient diffraction temperature: 213 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: 0.0544
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes