Information card for entry 7217456

Structure parameters

• Formula: C16 H14 Br2 Cl4 N2
• Calculated formula: C16 H14 Br2 Cl4 N2
• SMILES: Brc1ccc2N3C[NH+](Cc2c1)c1c(C3)cc(Br)cc1.[Cl-].ClC(Cl)Cl
• 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: 8.4113 ± 0.0001 Å
• b: 9.0495 ± 0.0001 Å
• c: 25.1456 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1914.03 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.028
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No