Information card for entry 7239439

Structure parameters

• Formula: C10 H Br N O2
• Calculated formula: C10 H10 Br N O2
• Title of publication: Monobromomalononitrile: an efficient regioselective mono brominating agent towards active methylene compounds and enamines under mild conditions
• Authors of publication: Pathak, Sudipta; Kundu, Ashis; Pramanik, Animesh
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 20
• Pages of publication: 10180
• a: 9.9209 ± 0.0013 Å
• b: 9.2391 ± 0.0013 Å
• c: 22.868 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2096.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0762
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No