Crystallography Open Database

Information card for entry 4075891

Preview

Coordinates	4075891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H45 Cl P2 Ru
Calculated formula	C39 H45 Cl P2 Ru
SMILES	[Ru]1234(Cl)([PH](C5CCCCC5)C5CCCCC5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[c]13[c]45cccc1
Title of publication	Electronic Control of Conformation in Mixed-Phosphine Complexes of the Ruthenium η5-Indenyl Fragment
Authors of publication	Derrah, Eric J.; Marlinga, Jazmin C.; Mitra, Debbie; Friesen, Dawn M.; Hall, Shaun A.; McDonald, Robert; Rosenberg, Lisa
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	24
Pages of publication	5817
a	10.0703 ± 0.0006 Å
b	18.1219 ± 0.0011 Å
c	18.3053 ± 0.0011 Å
α	90°
β	95.4228 ± 0.0012°
γ	90°
Cell volume	3325.6 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0689
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
178647 (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 4/07/58.	4075891.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075891.cif
50728	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075891, 4075892, 4075893, 4075894 via cif-deposit CGI script.	4075891.cif