Crystallography Open Database

Information card for entry 4075796

Preview

Coordinates	4075796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 O Ru
Calculated formula	C44 H44 O Ru
SMILES	C(=O)(C1[C]2(=[CH]3[C]4(=[CH](c5ccccc5)[Ru]56781234[c]1([c]5([c]6([c]7([c]81C)C)C)C)C)c1ccccc1)C/C(=C/c1ccccc1)c1ccccc1)C
Title of publication	Oxodienyl/Alkyne Coupling Reactions in Half-Open Ruthenocenes(II) and Related Species of Ru(IV)
Authors of publication	Sánchez-Castro, M. Esther; Ramirez-Monroy, Armando; Paz-Sandoval, M. Angeles
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	12
Pages of publication	2875
a	10.9164 ± 0.0003 Å
b	17.8403 ± 0.0006 Å
c	18.6151 ± 0.0005 Å
α	90°
β	106.395 ± 0.002°
γ	90°
Cell volume	3477.91 ± 0.18 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
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	0.0763
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
178646 (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 4/07/57.	4075796.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075796.cif
50670	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075793, 4075794, 4075795, 4075796, 4075797, 4075798 via cif-deposit CGI script.	4075796.cif