Information card for entry 4506848

Structure parameters

• Common name: BTA.DMA.H2O-165
• 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: 8.3768 ± 0.0013 Å
• b: 13.729 ± 0.001 Å
• c: 14.5547 ± 0.001 Å
• α: 90.157 ± 0.006°
• β: 102.521 ± 0.009°
• γ: 95.439 ± 0.009°
• Cell volume: 1626.2 ± 0.3 ų
• Cell temperature: 165 ± 2 K
• Ambient diffraction temperature: 165 ± 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: 0.0799
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No