Crystallography Open Database

Information card for entry 4074692

Preview

Coordinates	4074692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H43 F P2 Ru
Calculated formula	C44 H43 F P2 Ru
SMILES	[Ru]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1cccc(F)c1
Title of publication	Bonding and Substituent Effects in Electron-Rich Mononuclear Ruthenium σ-Arylacetylides of the Formula [(η2-dppe)(η5-C5Me5)Ru(C⋮C)-1,4-(C6H4)X][PF6]n(n= 0, 1; X = NO2, CN, F, H, OMe, NH2)
Authors of publication	Paul, Frédéric; Ellis, Benjamin G.; Bruce, Michael I.; Toupet, Loic; Roisnel, Thierry; Costuas, Karine; Halet, Jean-François; Lapinte, Claude
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	3
Pages of publication	649
a	8.7321 ± 0.0002 Å
b	19.3489 ± 0.0005 Å
c	22.1105 ± 0.0007 Å
α	90°
β	98.459 ± 0.001°
γ	90°
Cell volume	3695.07 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.121
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.2007
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178635 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/46.	4074692.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074692.cif
48671	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074692 via cif-deposit CGI script.	4074692.cif