Crystallography Open Database

Information card for entry 7113050

Preview

Coordinates	7113050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H34
Calculated formula	C26 H34
SMILES	c12c(cccc1)c(c1c(c2CCCCCC)cccc1)CCCCCC
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	7.8785 ± 0.0005 Å
b	17.1725 ± 0.0009 Å
c	8.2929 ± 0.0006 Å
α	90°
β	117.057 ± 0.002°
γ	90°
Cell volume	999.18 ± 0.11 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7113050.cif
112223	2014-04-30	cif/ Adding structures of 7113050, 7113051, 7113052, 7113053 via cif-deposit CGI script.	7113050.cif