Information card for entry 7217451

Structure parameters

• Formula: C30 H24 Br2 Cl2 N4
• Calculated formula: C30 H24 Br2 Cl2 N4
• SMILES: Clc1ccc2N3CN(Cc2c1)c1c(C3)cc(Cl)cc1.Brc1ccc2N3CN(Cc2c1)c1c(C3)cc(Br)cc1
• Title of publication: Tröger's base quasiracemates and crystal packing tendencies
• Authors of publication: Cross, Jacob T.; Rossi, Nicholas A.; Serafin, Mateusz; Wheeler, Kraig A.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 7251
• a: 6.3103 ± 0.0002 Å
• b: 10.254 ± 0.0003 Å
• c: 10.7089 ± 0.0003 Å
• α: 83.053 ± 0.001°
• β: 77.266 ± 0.002°
• γ: 80.846 ± 0.001°
• Cell volume: 664.62 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No