Crystallography Open Database

Information card for entry 7113394

Preview

Coordinates	7113394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H42 F6 Fe N O P2 Ru Sb
Calculated formula	C47 H42 F6 Fe N O P2 Ru Sb
SMILES	C1[C]2(=[CH2][Ru]312(C#[N]Cc1ccccc1)(C#[O])[P]([c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C.F[Sb](F)(F)(F)(F)[F-]
Title of publication	[Ru(eta3-2-C3H4Me)(CO)(dppf)][SbF6]: a mononuclear 16e - ruthenium(II) catalyst for propargylic substitution and isomerization of HC[triple bond]CCPh2(OH).
Authors of publication	Cadierno, Victorio; Díez, Josefina; García-Garrido, Sergio E; Gimeno, José
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	23
Pages of publication	2716 - 2717
a	10.884 ± 0.011 Å
b	30.69 ± 0.06 Å
c	13.706 ± 0.004 Å
α	90°
β	104.55 ± 0.03°
γ	90°
Cell volume	4431 ± 10 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1775
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
180247 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113394.cif
114623	2014-05-28	cif/ Adding structures of 7113394 via cif-deposit CGI script.	7113394.cif