Crystallography Open Database

Information card for entry 4081177

Preview

Coordinates	4081177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H31 Cl N2 O5 Ru S3
Calculated formula	C31 H31 Cl N2 O5 Ru S3
SMILES	C(=O)(C=C(c1ccccc1)c1ccccc1)[Ru]123([n]4ccccc4c4cccc[n]14)[S]1CC[S]2CC[S]3CC1.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	10.9014 ± 0.0004 Å
b	11.0991 ± 0.0004 Å
c	13.7955 ± 0.0006 Å
α	75.391 ± 0.004°
β	69.687 ± 0.004°
γ	78.302 ± 0.003°
Cell volume	1502.53 ± 0.11 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	0.0318
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	4081177.cif
88021	2013-08-27	cif/ Adding structures of 4081175, 4081176, 4081177 via cif-deposit CGI script.	4081177.cif