Crystallography Open Database

Information card for entry 7039476

Preview

Coordinates	7039476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H42 Cl N5 O5 Ru
Calculated formula	C53 H42 Cl N5 O5 Ru
SMILES	[Ru]123([n]4c(=Nc5n1c(cc5c1ccc(OC)cc1)c1ccc(OC)cc1)c(cc4c1c3cc(OC)cc1)c1ccc(OC)cc1)([n]1c(cccc1)c1[n]2cccc1)C#[O].Clc1ccccc1
Title of publication	Azadipyrromethene cyclometalation in neutral Ru(II) complexes: photosensitizers with extended near-infrared absorption for solar energy conversion applications.
Authors of publication	Bessette, André; Cibian, Mihaela; Ferreira, Janaina G.; DiMarco, Brian N.; Bélanger, Francis; Désilets, Denis; Meyer, Gerald J.; Hanan, Garry S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	26
Pages of publication	10563 - 10576
a	22.3944 ± 0.0005 Å
b	22.3944 ± 0.0005 Å
c	17.6264 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8839.8 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185348 (current)	2016-08-07	cif/ Updating files of 7039476, 7039477, 7039478 Original log message: Adding full bibliography for 7039476--7039478.cif.	7039476.cif
183387	2016-06-11	cif/ Adding structures of 7039476, 7039477, 7039478 via cif-deposit CGI script.	7039476.cif