Crystallography Open Database

Information card for entry 4081176

Preview

Coordinates	4081176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 Cl2 N5 O11 Ru S3
Calculated formula	C30 H33 Cl2 N5 O11 Ru S3
SMILES	C1(=C[n+]2c(C1(c1ccccn1)O)cccc2)[Ru]123([n]4ccccc4c4cccc[n]14)[S]1CC[S]2CC[S]3CC1.CN(=O)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Isolation of Ruthenium‒Indolizine Complexes: Insight into the Metal-Induced Cycloisomerization of Propargylic Pyridines
Authors of publication	Chung, Lai-Hon; Wong, Chun-Yuen
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	13
Pages of publication	3583
a	10.3611 ± 0.0006 Å
b	13.6283 ± 0.0006 Å
c	13.9333 ± 0.0007 Å
α	88.104 ± 0.004°
β	68.385 ± 0.005°
γ	74.149 ± 0.004°
Cell volume	1754.52 ± 0.17 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0242
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0575
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178700 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11.	4081176.cif
88021	2013-08-27	cif/ Adding structures of 4081175, 4081176, 4081177 via cif-deposit CGI script.	4081176.cif