Information card for entry 2224958

Structure parameters

• Chemical name: <i>trans</i>-1-Phenylpyrrolidine-2,5-dicarbonitrile
• Formula: C12 H11 N3
• Calculated formula: C12 H11 N3
• SMILES: N1(c2ccccc2)[C@H](CC[C@@H]1C#N)C#N.N1(c2ccccc2)[C@@H](CC[C@H]1C#N)C#N
• Title of publication: <i>trans</i>-1-Phenylpyrrolidine-2,5-dicarbonitrile
• Authors of publication: Han, Wei; Ofial, Armin R.; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o379
• a: 9.1807 ± 0.0001 Å
• b: 14.5693 ± 0.0002 Å
• c: 15.7576 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2107.68 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes