Crystallography Open Database

Information card for entry 7112869

Preview

Coordinates	7112869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H50 P2 Ru
Calculated formula	C47 H50 P2 Ru
SMILES	[Ru]1234([PH](C5CCCCC5)C5CCCCC5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([cH]5[cH]1[cH]2[c]13cccc[c]451)C#Cc1ccccc1
Title of publication	The [2+2] cycloaddition of alkynes at a Ru-P pi-bond.
Authors of publication	Derrah, Eric J.; McDonald, Robert; Rosenberg, Lisa
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4592 - 4594
a	9.8234 ± 0.0011 Å
b	10.0881 ± 0.0011 Å
c	22.744 ± 0.002 Å
α	70.4887 ± 0.0012°
β	84.1365 ± 0.0012°
γ	62.9065 ± 0.0011°
Cell volume	1888 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0225
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
180242 (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 7/11/28.	7112869.cif
112133	2014-04-29	cif/ Adding structures of 7112868, 7112869 via cif-deposit CGI script.	7112869.cif