Crystallography Open Database

Information card for entry 2312628

Preview

Coordinates	2312628.cif
Original IUCr paper	HTML

Structure parameters

Common name	thiophosgene
Chemical name	carbonothioyl dichloride
Formula	C Cl2 S
Calculated formula	C Cl2.00001 S0.99999
Title of publication	A comprehensive characterization of thiophosgene in the solid state
Authors of publication	Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2024
Journal volume	80
Journal issue	5
Pages of publication	495 - 503
a	5.948306 ± 0.00002 Å
b	5.948306 Å
c	6.241408 ± 0.000026 Å
α	90°
β	90°
γ	120°
Cell volume	191.249 ± 0.001 Å³
Cell temperature	30 K
Ambient diffraction temperature	30 K
Number of distinct elements	3
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
RFsqd	0.07782
Goodness-of-fit parameter for all reflections	0.99
Method of determination	powder diffraction
Diffraction radiation probe	neutron
Diffraction radiation type	white-beam
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296749 (current)	2024-12-07	cif/ Updating files of 2312626, 2312627, 2312628, 2312629, 2312630, 2312631, 2312632, 2312633, 2312634, 2312635, 2312636, 2312637, 2312638, 2312639, 2312640, 2312641, 2312642, 2312643, 2312644, 2312645, 2312646, 2312647, 2312648 Original log message: Adding full bibliography for 2312626--2312648.cif.	2312628.cif
294895	2024-09-26	cif/ Adding structures of 2312626, 2312627, 2312628, 2312629, 2312630, 2312631, 2312632, 2312633, 2312634, 2312635, 2312636, 2312637, 2312638, 2312639, 2312640, 2312641, 2312642, 2312643, 2312644, 2312645, 2312646, 2312647, 2312648 via cif-deposit CGI script.	2312628.cif