Crystallography Open Database

Information card for entry 4029899

Preview

Coordinates	4029899.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-2-(Pentafluorosulfanyl)but-2-enedioic acid
Formula	C4 H3 F5 O4 S
Calculated formula	C4 H3 F5 O4 S
Title of publication	Synthesis of Aliphatic Sulfur Pentafluorides by Oxidation of SF5-Containing Anisole, Phenols, and Anilines.
Authors of publication	Vida, Norbert; Pastýříková, Tereza; Klepetářová, Blanka; Beier, Petr
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	18
Pages of publication	8906 - 8911
a	5.31813 ± 0.00016 Å
b	12.3831 ± 0.0004 Å
c	12.7743 ± 0.0004 Å
α	108.423 ± 0.003°
β	94.901 ± 0.002°
γ	95.386 ± 0.002°
Cell volume	788.69 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for all reflections	0.0538
Weighted residual factors for significantly intense reflections	0.0535
Weighted residual factors for all reflections included in the refinement	0.0535
Goodness-of-fit parameter for all reflections included in the refinement	1.0993
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
134301 (current)	2015-03-24	cif/4/02/ (antanas@echidna.ibt.lt) Splitting '_atom_site_refinement_flags_posn' into two tags -- '_atom_site_refinement_flags_posn' and '_atom_site_refinement_flags_adp' for CIF 4029899.	4029899.cif
124799	2014-10-06	cif/ Updating files of 4029899 Original log message: Adding full bibliography for 4029899.cif.	4029899.cif
122577	2014-08-28	cif/ Adding structures of 4029899 via cif-deposit CGI script.	4029899.cif