Information card for entry 7118357

Structure parameters

• Chemical name: rl048-krypto1
• 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: 7.6294 ± 0.0005 Å
• b: 12.6995 ± 0.0008 Å
• c: 25.8239 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2502.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No