Information card for entry 7019931

Structure parameters

• Common name: 4,6-dibromo-3-hydroxy-2-nitrobenzoic acid
• Formula: C7 H3 Br2 N O5
• Calculated formula: C7 H3 Br2 N O5
• SMILES: Brc1cc(c(c(c1O)N(=O)=O)C(=O)O)Br
• Title of publication: A C(2)-symmetric, basic Fe(iii) carboxylate complex derived from a novel triptycene-based chelating carboxylate ligand.
• Authors of publication: Li, Yang; Wilson, Justin J.; Do, Loi H.; Apfel, Ulf-Peter; Lippard, Stephen J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 31
• Pages of publication: 9272 - 9275
• a: 7.7083 ± 0.0004 Å
• b: 15.02 ± 0.0009 Å
• c: 8.5232 ± 0.0005 Å
• α: 90°
• β: 110.83 ± 0.001°
• γ: 90°
• Cell volume: 922.31 ± 0.09 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: 0.0226
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No