Crystallography Open Database

Information card for entry 1502694

Preview

Coordinates	1502694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H35 Cl9 N2 O14 Ru3
Calculated formula	C34 H35 Cl9 N2 O14 Ru3
SMILES	c1cc2c(cccc2)c[n]1[Ru]1234[O]5[Ru]6(C#[O])([O]=C(C)O1)(OC(C)=[O]2)[O]=C(C)O[Ru]5([n]1ccc2c(c1)cccc2)([O]=C(C)O6)([O]=C(C)O3)OC(C)=[O]4.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Electronic structural effects in self-exchange reactions.
Authors of publication	Goeltz, John C.; Benson, Eric E.; Kubiak, Clifford P.
Journal of publication	The journal of physical chemistry. B
Year of publication	2010
Journal volume	114
Journal issue	45
Pages of publication	14729 - 14734
a	14.657 ± 0.006 Å
b	18.3 ± 0.008 Å
c	17.958 ± 0.008 Å
α	90°
β	95.826 ± 0.006°
γ	90°
Cell volume	4792 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502694.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502694.cif
36647	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502694 via cif-deposit CGI script.	1502694.cif