Crystallography Open Database

Information card for entry 7041262

Preview

Coordinates	7041262.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	RuCl(py)3(Ph2PC6H4NCHCH(CH3)2)
Formula	C41 H44 Cl N4 O P Ru
Calculated formula	C41 H44 Cl N4 O P Ru
SMILES	[Ru]1(Cl)([P](c2c(N1C=C(C)C)cccc2)(c1ccccc1)c1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.O1CCCC1
Title of publication	Phosphine-imine and -enamido ligands for acceptorless dehydrogenation catalysis.
Authors of publication	Stubbs, J. M.; Firth, K. F.; Bridge, B. J.; Berger, K. J.; Hazlehurst, R. J.; Boyle, P. D.; Blacquiere, J. M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	3
Pages of publication	647 - 650
a	9.445 ± 0.004 Å
b	25.327 ± 0.009 Å
c	16.19 ± 0.006 Å
α	90°
β	106.706 ± 0.019°
γ	90°
Cell volume	3709 ± 2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
191644 (current)	2017-02-04	cif/ Updating files of 7041261, 7041262 Original log message: Adding full bibliography for 7041261--7041262.cif.	7041262.cif
188733	2016-11-29	cif/ Adding structures of 7041261, 7041262 via cif-deposit CGI script.	7041262.cif