Crystallography Open Database

Information card for entry 4074688

Preview

Coordinates	4074688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.5 H49 F P2 Ru
Calculated formula	C46 H43 F P2 Ru
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	11.9933 ± 0.0003 Å
b	12.0696 ± 0.0003 Å
c	15.854 ± 0.0003 Å
α	91.458 ± 0.002°
β	104.174 ± 0.001°
γ	118.673 ± 0.001°
Cell volume	1924.46 ± 0.08 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4074688.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074688.cif
48661	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074688 via cif-deposit CGI script.	4074688.cif