Crystallography Open Database

Information card for entry 2311417

Preview

Coordinates	2311417.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	EMTB
Chemical name	2-(Benzenecarbothioyloxy)ethyl benzoate
Formula	C16 H14 O3 S
Calculated formula	C16 H14 O3 S
Title of publication	Crystal structures of 2-(benzene-carbo-thio-yloxy)ethyl benzene-carbo-thio-ate and 2-(benzene-carbo-thio-yloxy)ethyl benzoate.
Authors of publication	Tanaka, Syuto; Masu, Hyuma; Sasanuma, Yuji
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1430 - 1433
a	8.8 ± 0.005 Å
b	11.403 ± 0.006 Å
c	7.506 ± 0.004 Å
α	90°
β	113.831 ± 0.006°
γ	90°
Cell volume	689 ± 0.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0452
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245868 (current)	2019-12-25	cif/ Adding structures of 2311416, 2311417 via cif-deposit CGI script.	2311417.cif