Information card for entry 4036745

Structure parameters

• Formula: C10 H2 Br2 Cl2 I2 N2
• Calculated formula: C10 H2 Br2 Cl2 I2 N2
• SMILES: Ic1c(c(Br)cnc1Cl)c1c(Br)cnc(Cl)c1I
• Title of publication: Chiral Hexahalogenated 4,4'-Bipyridines.
• Authors of publication: Mamane, V.; Peluso, P.; Aubert, E.; Cossu, S.; Pale, P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 11
• Pages of publication: 4576 - 4587
• a: 8.034 ± 0.002 Å
• b: 11.838 ± 0.002 Å
• c: 16.278 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1548.1 ± 0.5 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 6
• 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: 0.0163
• Residual factor for significantly intense reflections: 0.0152
• Weighted residual factors for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections included in the refinement: 0.0333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No