Crystallography Open Database

Information card for entry 4064550

Preview

Coordinates	4064550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H69 B Cl2 N3 P Ru
Calculated formula	C68 H69 B Cl2 N3 P Ru
Title of publication	Mechanism Investigations of the Endo Cycloisomerization of Alkynols through Isolation and Characterization of Ruthenium Complexes from the Reactions of Alkynes with a Ruthenium Complex
Authors of publication	Liu, Pei Nian; Wen, Ting Bin; Ju, Kun Dong; Sung, Herman H.-Y.; Williams, Ian D.; Jia, Guochen
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	9
Pages of publication	2571
a	22.9187 ± 0.0016 Å
b	13.7663 ± 0.0003 Å
c	21.4402 ± 0.001 Å
α	90°
β	117.178 ± 0.007°
γ	90°
Cell volume	6017.6 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.1072
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1962
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178539 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/45.	4064550.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064550.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064550.cif
32942	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064549, 4064550, 4064551, 4064552 via cif-deposit CGI script.	4064550.cif