Crystallography Open Database

Information card for entry 4513724

Preview

Coordinates	4513724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H40 N24 O24 Ru4 S12
Calculated formula	C84 H40 N24 O24 Ru4 S12
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	31.67 ± 0.005 Å
b	22.718 ± 0.005 Å
c	22.929 ± 0.005 Å
α	90 ± 0.005°
β	130.767 ± 0.005°
γ	90 ± 0.005°
Cell volume	12494 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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 all reflections	0.0876
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.2266
Weighted residual factors for all reflections included in the refinement	0.2444
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	4513724.cif
171378	2015-12-10	cif/ Adding structures of 4513724 via cif-deposit CGI script.	4513724.cif