Information card for entry 1508963

Structure parameters

• Chemical name: 1-(2-methyl-3-pyridyl)-2-(2-cyano-1,5- dimethyl-4-pyrryl)perfluorocyclopentene
• Formula: C18 H13 F6 N3
• Calculated formula: C18 H13 F6 N3
• SMILES: FC1(F)C(=C(C(F)(F)C1(F)F)c1cc(n(c1C)C)C#N)c1cccnc1C
• Title of publication: Photochromism of asymmetrical diarylethenes with a pyrrole unit: effects of aromatic stabilization energies of aryl rings.
• Authors of publication: Liu, Gang; Pu, Shouzhi; Wang, Renjie
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 980 - 983
• a: 8.0432 ± 0.0004 Å
• b: 16.9675 ± 0.0007 Å
• c: 12.9693 ± 0.0007 Å
• α: 90°
• β: 105.807 ± 0.006°
• γ: 90°
• Cell volume: 1703.03 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No