Information card for entry 2020665

Structure parameters

• Common name: Hexamethylenetetramine bis(<i>o</i>-toluic acid)
• Chemical name: Hexamethylenetetramine‒2-methylbenzoic acid (1/2)
• Formula: C22 H28 N4 O4
• Calculated formula: C22 H28 N4 O4
• SMILES: OC(=O)c1c(cccc1)C.OC(=O)c1c(cccc1)C.N12CN3CN(C1)CN(C2)C3
• Title of publication: Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine‒2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder
• Authors of publication: Chia, Tze Shyang; Quah, Ching Kheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 971 - 980
• a: 30.904 ± 0.005 Å
• b: 9.3351 ± 0.0016 Å
• c: 14.353 ± 0.002 Å
• α: 90°
• β: 90.222 ± 0.003°
• γ: 90°
• Cell volume: 4140.7 ± 1.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0681
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes