Crystallography Open Database

Information card for entry 4513723

Preview

Coordinates	4513723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H10 N6 O6 Ru S3
Calculated formula	C21 H10 N6 O6 Ru S3
SMILES	[Ru]12([n]3ccc(cc3c3[n]1c(cc(c3)C(=O)[O-])c1[n]2ccc(c1)C(=O)O)C(=O)O)(N=C=S)(N=C=S)N=C=S
Title of publication	Discovery of Black Dye Crystal Structure Polymorphs: Implications for Dye Conformational Variation in Dye-Sensitized Solar Cells.
Authors of publication	Cole, Jacqueline M.; Low, Kian Sing; Gong, Yun
Journal of publication	ACS applied materials & interfaces
Year of publication	2015
Journal volume	7
Journal issue	50
Pages of publication	27646 - 27653
a	12.972 ± 0.007 Å
b	23.853 ± 0.012 Å
c	19.296 ± 0.009 Å
α	90°
β	101.487 ± 0.009°
γ	90°
Cell volume	5851 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0851
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
173566 (current)	2016-01-06	cif/ Updating files of 4513723, 4513724 Original log message: Adding full bibliography for 4513723--4513724.cif.	4513723.cif
171377	2015-12-10	cif/ Adding structures of 4513723 via cif-deposit CGI script.	4513723.cif