Information card for entry 4125707

Structure parameters

• Formula: C14 H10 Br N O4
• Calculated formula: C14 H10 Br N O4
• SMILES: c1c(c(cc(C(=O)Oc2ccc(cc2)Br)c1)C)N(=O)=O
• Title of publication: Crystal Engineering of Hand-Twisted Helical Crystals.
• Authors of publication: Saha, Subhankar; Desiraju, Gautam R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 5
• Pages of publication: 1975 - 1983
• a: 3.843 ± 0.003 Å
• b: 12.597 ± 0.008 Å
• c: 27.201 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1316.8 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No