Information card for entry 1504322

Structure parameters

• Common name: meta-Bromoformanilide
• Formula: C7 H6 Br N O
• Calculated formula: C7 H6 Br N O
• SMILES: c1(cc(ccc1)Br)NC=O
• Title of publication: Why Do Organic Compounds Crystallise Well or Badly or Ever so Slowly? Why Is Crystallisation Nevertheless Such a Good Purification Technique?†
• Authors of publication: Hursthouse, Michael B.; Huth, L. Susanne; Threlfall, Terence L.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2009
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1231
• a: 9.1595 ± 0.0008 Å
• b: 11.8459 ± 0.001 Å
• c: 6.6063 ± 0.0005 Å
• α: 90°
• β: 93.952 ± 0.006°
• γ: 90°
• Cell volume: 715.1 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No