Information card for entry 2229678

Structure parameters

• Chemical name: 1-Benzylpyrrolidine-2,5-dicarbonitrile
• Formula: C13 H13 N3
• Calculated formula: C13 H13 N3
• SMILES: N#C[C@@H]1CC[C@@H](N1Cc1ccccc1)C#N
• Title of publication: <i>cis</i>-1-Benzylpyrrolidine-2,5-dicarbonitrile
• Authors of publication: Ponugoti, Purushothama Rao; Penthala, Narsimha Reddy; Dwoskin, Linda P.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o747
• a: 10.9898 ± 0.0003 Å
• b: 9.4494 ± 0.0002 Å
• c: 11.4768 ± 0.0003 Å
• α: 90°
• β: 103.074 ± 0.0011°
• γ: 90°
• Cell volume: 1160.94 ± 0.05 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes