Crystallography Open Database

Information card for entry 4121265

Preview

Structure parameters

Formula	C40 H40 F4 O14 Ru2
Calculated formula	C40 H40 F4 O14 Ru2
SMILES	[Ru]1234([Ru]([O]=C(O1)c1c(OC)cc(F)cc1)(OC(=[O]2)c1c(OC)cc(F)cc1)([O]=C(O3)c1c(OC)cc(F)cc1)(OC(=[O]4)c1c(OC)cc(F)cc1)[O]1CCCC1)[O]1CCCC1
Title of publication	Selective NO Trapping in the Pores of Chain-Type Complex Assemblies Based on Electronically Activated Paddlewheel-Type [Ru2II,II]/[Rh2II,II] Dimers
Authors of publication	Wataru Kosaka; Kayo Yamagishi; Akihiro Hori; Hiroshi Sato; Ryotaro Matsuda; Susumu Kitagawa; Masaki Takata; Hitoshi Miyasaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18469 - 18480
a	10.6349 ± 0.0019 Å
b	34.971 ± 0.006 Å
c	10.8056 ± 0.0019 Å
α	90°
β	102.586 ± 0.002°
γ	90°
Cell volume	3922.2 ± 1.2 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.212
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121265.cif
179014	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12.	4121265.cif
107455	2014-03-19	cif/ Adding structures of 4121265 via cif-deposit CGI script.	4121265.cif