Information card for entry 7217454

Structure parameters

• Formula: C15 H12 Cl2 N2
• Calculated formula: C15 H12 Cl2 N2
• SMILES: Clc1ccc2N3CN(Cc2c1)c1c(C3)cc(Cl)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: 7.8192 ± 0.0002 Å
• b: 9.8988 ± 0.0003 Å
• c: 18.2061 ± 0.0005 Å
• α: 78.154 ± 0.002°
• β: 79.977 ± 0.002°
• γ: 72.633 ± 0.001°
• Cell volume: 1306.65 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No