Information card for entry 2103932

Structure parameters

• Formula: C13 H24 N4 O4
• Calculated formula: C13 H24 N4 O4
• SMILES: C1N2CN3CN1CN(C2)C3.OC(=O)CCCCCC(=O)O
• Title of publication: Structural phases of hexamethylenetetramine‒pimelic acid (1/1): a unified description based on a stacking model
• Authors of publication: Gardon, Manuel; Pinheiro, Carlos B.; Chapuis, Gervais
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: 527 - 536
• a: 5.9088 ± 0.0007 Å
• b: 22.2973 ± 0.0019 Å
• c: 11.856 ± 0.007 Å
• α: 90°
• β: 106.281 ± 0.007°
• γ: 90°
• Cell volume: 1499.4 ± 0.9 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0851
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.53
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes