Information card for entry 2311772

Structure parameters

• Chemical name: Hexamethylenetetramine bis(4-methylbenzoic acid)
• Formula: C22 H28 N4 O4
• Calculated formula: C22 H28 N4 O4
• SMILES: OC(=O)c1ccc(cc1)C.OC(=O)c1ccc(cc1)C.N12CN3CN(C1)CN(C2)C3
• Title of publication: Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.
• Authors of publication: Chia, Tze Shyang; Quah, Ching Kheng
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 5
• Pages of publication: 879 - 890
• a: 6.1425 ± 0.0004 Å
• b: 28.085 ± 0.0018 Å
• c: 12.1822 ± 0.0008 Å
• α: 90°
• β: 99.6957 ± 0.0012°
• γ: 90°
• Cell volume: 2071.6 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No