Crystallography Open Database

Information card for entry 7239571

Preview

Coordinates	7239571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H49 N Na O4.5
Calculated formula	C32 H49 N Na O4.5
SMILES	c12ccccc1C(C)(C)/C(N2CCCCCCCCCCCCCCCC)=C\C1=C([O-])C(=O)C1=O.OC.[Na+].O
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	8.6755 ± 0.0007 Å
b	10.3795 ± 0.0008 Å
c	35.24 ± 0.003 Å
α	92.172 ± 0.002°
β	91.37 ± 0.002°
γ	99.956 ± 0.003°
Cell volume	3121.7 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1133
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.2295
Weighted residual factors for all reflections included in the refinement	0.2473
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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
287753 (current)	2023-11-23	Fixing Z values and formulae	7239571.cif
244775	2019-11-28	cif/ Adding structures of 7239567, 7239568, 7239569, 7239570, 7239571, 7239572, 7239573, 7239574, 7239575, 7239576, 7239577, 7239578 via cif-deposit CGI script.	7239571.cif