Information card for entry 2014246

Structure parameters

• Chemical name: Hexamethylenetetramine‒rac-trans-1,2-cyclohexanedicarboxylic acid (1:1)
• Formula: C14 H24 N4 O4
• Calculated formula: C14 H24 N4 O4
• SMILES: C1N2CN3CN1CN(C2)C3.OC(=O)[C@H]1CCCC[C@@H]1C(=O)O.C1N2CN3CN1CN(C2)C3.OC(=O)[C@@H]1CCCC[C@H]1C(=O)O
• Title of publication: The 1:1 adduct of hexamethylenetetramine (HMT) with racemic <i>trans</i>-1,2-cyclohexanedicarboxylic acid (CDA)
• Authors of publication: Venkatraman, Ramaiyer; Ray, Paresh Chandra; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o633 - o635
• a: 11.99 ± 0.003 Å
• b: 11.814 ± 0.003 Å
• c: 22.606 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3202.1 ± 1.4 ų
• Cell temperature: 102 K
• Ambient diffraction temperature: 102 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes