Crystallography Open Database

Information card for entry 4117818

Preview

Coordinates	4117818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H66 B F24 N O P3 Ru Si
Calculated formula	C75 H66 B F24 N O P3 Ru Si
SMILES	[Ru]123([P](c4c([Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2ccccc2[P]1(C(C)C)C(C)C)cccc4)(C(C)C)C(C)C)=Nc1ccc(OC)cc1.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
Title of publication	A Ru(I) Metalloradical That Catalyzes Nitrene Coupling to Azoarenes from Arylazides
Authors of publication	Ayumi Takaoka; Marc-Etienne Moret; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	6695 - 6706
a	13.0069 ± 0.001 Å
b	15.6351 ± 0.0011 Å
c	20.2288 ± 0.0015 Å
α	104.369 ± 0.001°
β	104.206 ± 0.001°
γ	99.76 ± 0.001°
Cell volume	3745.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.201
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
178949 (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 4/11/78.	4117818.cif
74944	2013-03-05	cif/ Adding structures of 4117818 via cif-deposit CGI script.	4117818.cif