Crystallography Open Database

Information card for entry 4111014

Preview

Coordinates	4111014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H46 Cl4 N2 O P2 Ru
Calculated formula	C46 H46 Cl4 N2 O P2 Ru
Title of publication	Ruthenium Induced C-N Bond Activation of an N-Heterocyclic Carbene: Isolation of C- and N-Bound Tautomers
Authors of publication	Suzanne Burling; Mary F. Mahon; Rachael E. Powell; Michael K. Whittlesey; Jonathan M. J. Williams
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13702 - 13703
a	11.996 ± 0.0001 Å
b	27.713 ± 0.0002 Å
c	14.46 ± 0.0001 Å
α	90°
β	114.462 ± 0.001°
γ	90°
Cell volume	4375.65 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0681
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178881 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111014.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111014.cif
60537	2012-06-15	cif/ Adding structures of 4111014 via cif-deposit CGI script.	4111014.cif