Information card for entry 7058035

Structure parameters

• Formula: C16 H11 F5 S
• Calculated formula: C16 H11 F5 S
• Title of publication: Azulenes with aryl substituents bearing pentafluorosulfanyl groups: synthesis, spectroscopic and halochromic properties
• Authors of publication: Webster, Stephen J.; López-Alled, Carlos M.; Liang, Xinxing; McMullin, Claire L.; Kociok-Köhn, Gabriele; Lyall, Catherine L.; James, Tony D.; Wenk, Jannis; Cameron, Petra J.; Lewis, Simon E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 992
• a: 9.8076 ± 0.0002 Å
• b: 27.7775 ± 0.0005 Å
• c: 10.28 ± 0.0002 Å
• α: 90°
• β: 103.526 ± 0.002°
• γ: 90°
• Cell volume: 2722.91 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.3 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: 0.0608
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No