Crystallography Open Database

Information card for entry 7239578

Preview

Coordinates	7239578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H130 N4 O20
Calculated formula	C104 H130 N4 O20
Title of publication	A study of dye anchoring points in half-squarylium dyes for dye-sensitized solar cells
Authors of publication	Connell, Arthur; Holliman, Peter J.; Davies, Matthew L.; Gwenin, Christopher D.; Weiss, Sophie; Pitak, Mateusz B.; Horton, Peter N.; Coles, Simon J.; Cooke, Graeme
Journal of publication	J. Mater. Chem. A
Year of publication	2014
Journal volume	2
Journal issue	11
Pages of publication	4055
a	10.8885 ± 0.0008 Å
b	17.307 ± 0.0011 Å
c	27.892 ± 0.002 Å
α	78.372 ± 0.003°
β	80.234 ± 0.003°
γ	77.874 ± 0.003°
Cell volume	4988.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1697
Residual factor for significantly intense reflections	0.1066
Weighted residual factors for significantly intense reflections	0.2603
Weighted residual factors for all reflections included in the refinement	0.3071
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
244775 (current)	2019-11-28	cif/ Adding structures of 7239567, 7239568, 7239569, 7239570, 7239571, 7239572, 7239573, 7239574, 7239575, 7239576, 7239577, 7239578 via cif-deposit CGI script.	7239578.cif