Information card for entry 1520293

Structure parameters

• Formula: C5 H5 Br2 N
• Calculated formula: C5 H5 Br2 N
• SMILES: c1cc([nH+]cc1)Br.[Br-]
• Title of publication: Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies.
• Authors of publication: Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 18
• Pages of publication: 4108 - 4117
• a: 14.2564 ± 0.0005 Å
• b: 4.6063 ± 0.0002 Å
• c: 10.7577 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 706.45 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No