Information card for entry 1508960

Structure parameters

• Chemical name: 1-(2,4-Dimethyl-5-thiazolyl)-2-(2-cyano-1,5- dimethyl-4-pyrryl)perfluorocyclopentene
• Formula: C17 H13 F6 N3 S
• Calculated formula: C17 H13 F6 N3 S
• SMILES: C1(=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)nc(C)s1)c1cc(C#N)n(c1C)C
• 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: 15.8095 ± 0.0018 Å
• b: 13.1111 ± 0.0015 Å
• c: 8.6534 ± 0.001 Å
• α: 90°
• β: 98.017 ± 0.001°
• γ: 90°
• Cell volume: 1776.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0898
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.356
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No