Crystallography Open Database

Information card for entry 7058035

Preview

Coordinates	7058035.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
224812 (current)	2019-11-08	cif/ Updating files of 7058035 Original log message: Adding full bibliography for 7058035.cif.	7058035.cif
212486	2018-12-08	cif/ Adding structures of 7058035 via cif-deposit CGI script.	7058035.cif