Information card for entry 2017085

Structure parameters

• Chemical name: 5-Amino-2,4,6-tribromoisophthalic acid
• Formula: C8 H4 Br3 N O4
• Calculated formula: C8 H4 Br3 N O4
• SMILES: OC(=O)c1c(Br)c(C(=O)O)c(c(c1Br)N)Br
• Title of publication: 5-Amino-2,4,6-tribromoisophthalic acid: the MAD triangle for experimental phasing
• Authors of publication: Beck, Tobias; Herbst-Irmer, Regine; Sheldrick, George M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o237 - o239
• a: 16.728 ± 0.002 Å
• b: 11.449 ± 0.002 Å
• c: 23.649 ± 0.003 Å
• α: 90°
• β: 99.69 ± 0.03°
• γ: 90°
• Cell volume: 4464.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0276
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No