Crystallography Open Database

Information card for entry 1546979

Preview

Coordinates	1546979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H70 Cl N2 O P Ru
Calculated formula	C46 H70 Cl N2 O P Ru
SMILES	[RuH](Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C#[O]
Title of publication	(Z)-Selective Hydrosilylation of Terminal Alkynes with HSiMe(OSiMe3)2 Catalyzed by a Ruthenium Complex Containing an N-Heterocyclic Carbene.
Authors of publication	Mutoh, Yuichiro; Mohara, Yusei; Saito, Shinichi
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5204 - 5207
a	10.5268 ± 0.0011 Å
b	14.1611 ± 0.0015 Å
c	15.3518 ± 0.0016 Å
α	90°
β	95.76 ± 0.001°
γ	90°
Cell volume	2277 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0493
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
202808 (current)	2017-11-07	cif/ Updating files of 1546978, 1546979, 1546980 Original log message: Adding full bibliography for 1546978--1546980.cif.	1546979.cif
200388	2017-09-09	cif/ Adding structures of 1546979 via cif-deposit CGI script.	1546979.cif