Information card for entry 7118359

Structure parameters

• Formula: C14 H7 F5 N2
• Calculated formula: C14 H7 F5 N2
• SMILES: Fc1c(F)c(F)c(F)c(c1F)C(Nc1ccccc1)C#N
• Title of publication: Is it all in the hinge? A kryptoracemate and three of its alternative racemic polymorphs of an aminonitrile.
• Authors of publication: Laubenstein, R.; Şerb, M-D; Englert, U.; Raabe, G.; Braun, T.; Braun, B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1214 - 1217
• a: 25.3241 ± 0.0016 Å
• b: 6.535 ± 0.0005 Å
• c: 29.874 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4943.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1362
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No