Crystallography Open Database

Information card for entry 1514527

Preview

Coordinates	1514527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H61 B11 Br6 F P Ru Si
Calculated formula	C35 H61 B11 Br6 F P Ru Si
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ru]12345([H][SiH](c2c(cc(cc2C)C)C)[H]1)[P](C(C)C)(C(C)C)C(C)C)C)C)C)C.c1(ccccc1)F.[CH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[B]45%11([B]%11%102([B]291([B]168([B]734([B]5%1121Br)Br)Br)Br)Br)Br
Title of publication	Structural and mechanistic investigation of a cationic hydrogen-substituted ruthenium silylene catalyst for alkene hydrosilation
Authors of publication	Fasulo, Meg E.; Lipke, Mark C.; Tilley, T. Don
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	3882
a	11.8239 ± 0.0004 Å
b	14.7954 ± 0.0005 Å
c	15.4075 ± 0.0005 Å
α	99.322 ± 0.001°
β	110.839 ± 0.001°
γ	91.577 ± 0.001°
Cell volume	2475.17 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514527.cif
110173	2014-04-18	cif/ Adding structures of 1514527 via cif-deposit CGI script.	1514527.cif