Information card for entry 4506851

Structure parameters

• Common name: BTA.DMA.H2O-300
• Chemical name: benzene-1,3,5-tricarboxylic acid, 2,6-dimethylaniline, hydrate
• Formula: C17 H19 N O7
• Calculated formula: C17 H19 N O7
• Title of publication: Uniaxial Negative Thermal Expansion in an Organic Complex Caused by Sliding of Layers
• Authors of publication: Bhattacharya, Suman; Saha, Binoy K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 4716
• a: 8.4373 ± 0.0003 Å
• b: 13.698 ± 0.0005 Å
• c: 14.7629 ± 0.0006 Å
• α: 89.956 ± 0.003°
• β: 103.262 ± 0.003°
• γ: 95.312 ± 0.003°
• Cell volume: 1653.21 ± 0.11 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No