Information card for entry 4021446

Structure parameters

• Common name: p-nitrostyrylpyrene
• Chemical name: 1-[2-(4-nitrophenyl)vinyl]pyrene
• Formula: C24 H15 N O2
• Calculated formula: C24 H15 N O2
• SMILES: O=N(=O)c1ccc(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: 20.673 ± 0.002 Å
• b: 10.939 ± 0.001 Å
• c: 7.5738 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1712.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No