Information card for entry 2311775

Structure parameters

• Chemical name: Hexamethylenetetramine bis(4-methylbenzoic acid)
• Formula: C22 H28 N4 O4
• Calculated formula: C22 H27 N4 O4
• 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: 10.1958 ± 0.0013 Å
• b: 7.3592 ± 0.0009 Å
• c: 28.718 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2154.8 ± 0.5 ų
• Cell temperature: 290 ± 0.1 K
• Ambient diffraction temperature: 290 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2193
• Weighted residual factors for all reflections included in the refinement: 0.2421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No