Information card for entry 4024598

Structure parameters

• Formula: C31 H30 F3 N O6 S
• Calculated formula: C31 H30 F3 N O6 S
• SMILES: CCOC1C(C(=[N+](C1(C)C)C)c1ccccc1)=C1c2c(ccc(c2)C(=O)OC)c2ccccc12.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Fluorenylidene-Pyrroline Biomimetic Light-Driven Molecular Switches
• Authors of publication: Laura Rivado-Casas; Diego Sampedro; Pedro J. Campos; Stefania Fusi; Vinicio Zanirato; Massimo Olivucci
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4666 - 4674
• a: 9.5668 ± 0.0004 Å
• b: 11.9743 ± 0.0005 Å
• c: 13.3768 ± 0.0006 Å
• α: 100.076 ± 0.002°
• β: 95.427 ± 0.002°
• γ: 98.737 ± 0.002°
• Cell volume: 1479.64 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1416
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No