Information card for entry 1566305

Structure parameters

• Chemical name: 2,4,6-Trinitro-3-Bromo Anisole (TNBA)
• Formula: C7 H4 Br N3 O7
• Calculated formula: C7 H4 Br N3 O7
• SMILES: Brc1c(N(=O)=O)c(OC)c(N(=O)=O)cc1N(=O)=O
• Title of publication: High-Pressure Investigation of 2,4,6-Trinitro-3-bromoanisole (TNBA): Structural Determination and Piezochromism
• Authors of publication: Childs, Christian M.; Steele, Brad A.; Grivickas, Paulius; Zhang, Dongzhou; Crowhurst, Jonathan; Kuo, I-Feng W.; Bastea, Sorin; Clarke, Samantha M.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2022
• Journal volume: 126
• Journal issue: 2
• Pages of publication: 1176 - 1187
• a: 10.5476 ± 0.0006 Å
• b: 9.05 ± 0.0004 Å
• c: 11.9209 ± 0.0004 Å
• α: 90°
• β: 115.048 ± 0.004°
• γ: 90°
• Cell volume: 1030.9 ± 0.09 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• 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: 0.1014
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2189
• Weighted residual factors for all reflections included in the refinement: 0.309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2772
• Diffraction radiation wavelength: 0.43409 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No