Crystallography Open Database

Information card for entry 1502693

Preview

Coordinates	1502693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 F6 N3 O13 P Ru3
Calculated formula	C27 H33 F6 N3 O13 P Ru3
SMILES	C1(C)=[O][Ru]234([n]5ccccc5)[O]5[Ru]6([n]7ccccc7)(O1)([O]=C(C)O2)OC(C)=[O][Ru]5([n]1ccccc1)(OC(C)=[O]6)([O]=C(C)O3)OC(C)=[O]4.[P](F)(F)(F)(F)(F)[F-]
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	21.33 ± 0.002 Å
b	7.7725 ± 0.0008 Å
c	22.864 ± 0.002 Å
α	90°
β	100.666 ± 0.002°
γ	90°
Cell volume	3725.1 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0613
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
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.	1502693.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502693.cif
36646	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502693 via cif-deposit CGI script.	1502693.cif