Information card for entry 4021445

Structure parameters

• Chemical name: 4-(2-pyren-1-yl-vinyl)benzonitrile
• Formula: C25 H15 N
• Calculated formula: C25 H15 N
• SMILES: N#Cc1ccc(cc1)/C=C/c1ccc2c3c1ccc1cccc(cc2)c31
• Title of publication: Volume-Demanding Cis-Trans Isomerization of 1,2-Diaryl Olefins in the Solid State
• Authors of publication: Arunkumar Natarajan; Joel T. Mague; K. Venkatesan; T. Arai; V. Ramamurthy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1055 - 1059
• a: 8.09 ± 0.001 Å
• b: 15.095 ± 0.002 Å
• c: 26.844 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3278.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No