Crystallography Open Database

Information card for entry 4072520

Preview

Coordinates	4072520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H38 Cl3 F6 P3 Ru
Calculated formula	C37 H38 Cl3 F6 P3 Ru
SMILES	[Ru]123456([P](C=C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
Title of publication	Mechanistic Studies on the Formation of η2-Diphosphine (η6-p-cymene)ruthenium(II) Compounds
Authors of publication	Chaplin, Adrian B.; Fellay, Céline; Laurenczy, Gábor; Dyson, Paul J.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	3
Pages of publication	586
a	11.162 ± 0.002 Å
b	30.243 ± 0.006 Å
c	11.176 ± 0.002 Å
α	90°
β	91.33 ± 0.03°
γ	90°
Cell volume	3771.7 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0223
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0465
Weighted residual factors for all reflections included in the refinement	0.047
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
178614 (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 4/07/25.	4072520.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072520.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072520.cif
45855	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072517, 4072518, 4072519, 4072520 via cif-deposit CGI script.	4072520.cif