Crystallography Open Database

Information card for entry 4085645

Preview

Coordinates	4085645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 Cl3 N4 O6 Ru
Calculated formula	C31 H27 Cl3 N4 O6 Ru
SMILES	C1(=CC(c2ccccc2)=[O][Ru]231([n]1ccccc1c1cccc[n]21)[n]1ccccc1c1cccc[n]31)OC.C(Cl)Cl.Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis, Spectroscopic and Theoretical Studies of Ruthenafuran and Osmafuran Prepared by Activation of Ynone in Alcohol
Authors of publication	Tsui, Wai-Kuen; Chung, Lai-Hon; Tsang, Wai-Him; Yeung, Chi-Fung; Chiu, Chun-Hong; Lo, Hoi-Shing; Wong, Chun-Yuen
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	6
Pages of publication	1005
a	11.507 ± 0.0004 Å
b	16.9819 ± 0.0005 Å
c	16.3624 ± 0.0005 Å
α	90°
β	101.146 ± 0.003°
γ	90°
Cell volume	3137.08 ± 0.18 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.0702
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178745 (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 4/08/56.	4085645.cif
134420	2015-03-26	cif/ Adding structures of 4085644, 4085645 via cif-deposit CGI script.	4085645.cif