Crystallography Open Database

Information card for entry 4083701

Preview

Coordinates	4083701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 Cl2 N2 O9 Ru S4
Calculated formula	C25 H34 Cl2 N2 O9 Ru S4
SMILES	C1(=C[n+]2c3c(ccc2C1(C)O)cccc3)[Ru]123([N]#CC)[S]4CCC[S]1CC[S]2CCC[S]3CC4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Metal‒Indolizine Zwitterion Complexes as a New Class of Organometallic Material: a Spectroscopic and Theoretical Investigation
Authors of publication	Chung, Lai-Hon; Yeung, Chi-Fung; Ma, Dik-Lung; Leung, Chung-Hang; Wong, Chun-Yuen
Journal of publication	Organometallics
Year of publication	2014
Pages of publication	140618160703009
a	16.5466 ± 0.0005 Å
b	8.4227 ± 0.0003 Å
c	23.8578 ± 0.0007 Å
α	90°
β	99.529 ± 0.003°
γ	90°
Cell volume	3279.11 ± 0.18 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	0.0443
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
178726 (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 4/08/37.	4083701.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4083701.cif
117901	2014-06-20	cif/ Adding structures of 4083701, 4083702 via cif-deposit CGI script.	4083701.cif