Information card for entry 7229192

Structure parameters

• Formula: C12 H12 Br2 N2
• Calculated formula: C12 H12 Br2 N2
• Title of publication: Synthon trends according to acid strength and geometry in salts of N-heterocyclic bases
• Authors of publication: Valdo, Ana Karoline Silva Medanha; Sarotti, Ariel Marcelo; Martins, Felipe Terra
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 5.1052 ± 0.0008 Å
• b: 10.2491 ± 0.0015 Å
• c: 12.6953 ± 0.0018 Å
• α: 90°
• β: 93.053 ± 0.002°
• γ: 90°
• Cell volume: 663.32 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No