Information card for entry 2241537

Structure parameters

• Chemical name: <i>meso</i>-2,6-Dibromoheptanedioic acid
• Formula: C7 H10 Br2 O4
• Calculated formula: C7 H10 Br2 O4
• SMILES: O=C(O)[C@H](Br)CCC[C@H](Br)C(=O)O
• Title of publication: Crystal and molecular structure of <i>meso</i>-2,6-dibromoheptanedioic acid (<i>meso</i>-2,6-dibromopimelic acid)
• Authors of publication: Dirda, Nathaniel D. A.; Zavalij, Peter Y.; Kao, Joseph P. Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 322 - 324
• a: 10.4277 ± 0.0007 Å
• b: 10.7014 ± 0.0007 Å
• c: 18.7154 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2088.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes