Information card for entry 1549518

Structure parameters

• Chemical name: (<i>E</i>)-1-[1-(3-Phenylcyclopenta-2,4-dien-1-ylidene)ethyl]pyrrolidine
• Formula: C17 H19 N
• Calculated formula: C17 H19 N
• SMILES: N1(/C(=C\2C=C(C=C2)c2ccccc2)C)CCCC1
• Title of publication: (<i>E</i>)-1-[1-(3-Phenylcyclopenta-2,4-dien-1-ylidene)ethyl]pyrrolidine
• Authors of publication: Peloquin, Andrew J.; Smith, Madelyn B.; Balaich, Gary J.; Iacono, Scott T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: x180764
• a: 6.7724 ± 0.0013 Å
• b: 7.1774 ± 0.0014 Å
• c: 26.793 ± 0.005 Å
• α: 90°
• β: 93.184 ± 0.003°
• γ: 90°
• Cell volume: 1300.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes