Crystallography Open Database

Information card for entry 7113053

Preview

Coordinates	7113053.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Triscarbene-thiourea
Formula	C71 H98 N6 S3
Calculated formula	C74 H100 N6 S3
Title of publication	Cerberus-type N-heterocyclic carbenes: synthesis and study of the first tritopic carbenes with D(3h)-symmetry.
Authors of publication	Williams, Kyle A.; Bielawski, Christopher W.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	28
Pages of publication	5166 - 5168
a	23.074 ± 0.003 Å
b	19.486 ± 0.002 Å
c	14.463 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6502.9 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.2224
Residual factor for significantly intense reflections	0.1391
Weighted residual factors for significantly intense reflections	0.273
Weighted residual factors for all reflections included in the refinement	0.3295
Goodness-of-fit parameter for all reflections included in the refinement	1.162
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113053.cif
112223	2014-04-30	cif/ Adding structures of 7113050, 7113051, 7113052, 7113053 via cif-deposit CGI script.	7113053.cif