Information card for entry 2228968

Structure parameters

• Chemical name: <i>e</i>,<i>e</i><i>trans</i>-Cyclohexane-1,4-carboxylic acid‒hexamethylenetetramine (1/2)
• Formula: C20 H36 N8 O4
• Calculated formula: C20 H36 N8 O4
• SMILES: C1N2CN3CN1CN(C2)C3.C1N2CN3CN1CN(C2)C3.OC(=O)[C@@H]1CC[C@H](CC1)C(=O)O
• Title of publication: <i>e</i>,<i>e</i>-<i>trans</i>-Cyclohexane-1,4-carboxylic acid‒hexamethylenetetramine (1/2)
• Authors of publication: Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o248
• a: 5.9182 ± 0.0001 Å
• b: 31.5242 ± 0.0006 Å
• c: 6.1193 ± 0.0001 Å
• α: 90°
• β: 109.144 ± 0.001°
• γ: 90°
• Cell volume: 1078.52 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes