Crystallography Open Database

Information card for entry 4085190

Preview

Coordinates	4085190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H61 N O5 P2 Ru S2
Calculated formula	C64 H61 N O5 P2 Ru S2
SMILES	[Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([S]=C(S1)N1CCOCCOCCOCCOCC1)(/C(=C/c1ccccc1)C#Cc1ccccc1)C#[O]
Title of publication	Multimetallic Alkenyl Complexes Bearing Macrocyclic Dithiocarbamate Ligands
Authors of publication	Toscani, Anita; Heliövaara, Eeva K.; Hena, Jubeda B.; White, Andrew J. P.; Wilton-Ely, James D. E. T.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	2
Pages of publication	494
a	13.03464 ± 0.00008 Å
b	19.81564 ± 0.0001 Å
c	21.39853 ± 0.00012 Å
α	90°
β	101.643 ± 0.0006°
γ	90°
Cell volume	5413.3 ± 0.05 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0265
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178740 (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 4/08/51.	4085190.cif
130778	2015-02-04	cif/ Updating files of 4085188, 4085189, 4085190 Original log message: Adding full bibliography for 4085188--4085190.cif.	4085190.cif
129931	2015-01-17	cif/ Adding structures of 4085188, 4085189, 4085190 via cif-deposit CGI script.	4085190.cif