Crystallography Open Database

Information card for entry 7040439

Preview

Coordinates	7040439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H42 Cl2 N4 O14 Ru3
Calculated formula	C29 H42 Cl2 N4 O14 Ru3
SMILES	C(#[O])[Ru]1234[O]5[Ru]6([n]7ccc(cc7)N(C)C)([O]=C(C)O[Ru]5([n]5ccc(cc5)N(C)C)([O]=C(C)O1)(OC(C)=[O]2)[O]=C(C)O6)([O]=C(C)O3)OC(C)=[O]4.C(CCl)Cl
Title of publication	Revisiting oxo-centered carbonyl-triruthenium clusters: investigating CO photorelease and some spectroscopic and electrochemical correlations.
Authors of publication	Moreira, Mariete B.; Da Silva, Camila F. N.; Pesci, Rafaela B. P.; Deflon, Victor M.; Nikolaou, Sofia
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	42
Pages of publication	16799 - 16809
a	13.3193 ± 0.0004 Å
b	22.2592 ± 0.0008 Å
c	14.4161 ± 0.0005 Å
α	90°
β	111.062 ± 0.001°
γ	90°
Cell volume	3988.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0831
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
188247 (current)	2016-11-08	cif/ Updating files of 7040438, 7040439, 7040440 Original log message: Adding full bibliography for 7040438--7040440.cif.	7040439.cif
185947	2016-08-23	cif/ Adding structures of 7040438, 7040439, 7040440 via cif-deposit CGI script.	7040439.cif