Crystallography Open Database

Information card for entry 4350201

Preview

Coordinates	4350201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H122 N Na O9 Ru2
Calculated formula	C75 H122 N Na O9 Ru2
SMILES	[Ru]1234[Ru]56([O]([Na]([O]1c1c(ccc(c1O2)C(C)(C)C)C(C)(C)C)([O]3c1c(ccc(c1O4)C(C)(C)C)C(C)(C)C)[O]=C(C)C)c1c(ccc(c1O5)C(C)(C)C)C(C)(C)C)Oc1c(ccc(c1O6)C(C)(C)C)C(C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
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	15.74 ± 0.003 Å
b	21.911 ± 0.004 Å
c	22.556 ± 0.004 Å
α	90°
β	97.912 ± 0.002°
γ	90°
Cell volume	7705 ± 2 Å³
Cell temperature	223.2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for all reflections included in the refinement	0.04
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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.	4350201.cif