Crystallography Open Database

Information card for entry 4350202

Preview

Coordinates	4350202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H122 N O9 Ru2
Calculated formula	C75 H122 N O9 Ru2
SMILES	c12c(ccc(c1O[Ru]1(O2)(Oc2c(ccc(c2O1)C(C)(C)C)C(C)(C)C)[Ru]12(Oc3c(ccc(c3O1)C(C)(C)C)C(C)(C)C)Oc1c(ccc(c1O2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C(C)C
Title of publication	Structural and spectroscopic characterization of a diruthenium o-dioxolene complex possessing a singly occupied molecular orbital delocalized over the entire molecule, [Ru2(3,6-DTBDiox)4]-.
Authors of publication	Mochizuki, Katsunori; Kawamura, Takashi; Chang, Ho-Chol; Kitagawa, Susumu
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	10
Pages of publication	3990 - 3997
a	13.01 ± 0.0005 Å
b	13.01 ± 0.0005 Å
c	45.73 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7740.3 ± 0.5 Å³
Cell temperature	223.2 K
Number of distinct elements	5
Space group number	91
Hermann-Mauguin space group symbol	P 41 2 2
Hall space group symbol	P 4w 2c
Residual factor for significantly intense reflections	0.032
Weighted residual factors for all reflections included in the refinement	0.0434
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239780 (current)	2019-11-25	cif/ Adding structures of 4350201, 4350202 via cif-deposit CGI script.	4350202.cif