Crystallography Open Database

Information card for entry 7239575

Preview

Coordinates	7239575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H38 N3 Na O3.5
Calculated formula	C34 H38 N3 Na O3.5
SMILES	O=C1C([O-])=C(/C=C2\C(c3c(ccc4ccccc34)N2CCCCCCCCCCCC)(C)C)C1=C(C#N)C#N.[Na+].O.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	11.9454 ± 0.0011 Å
b	12.4652 ± 0.0011 Å
c	24.378 ± 0.002 Å
α	90.54 ± 0.02°
β	101.5 ± 0.02°
γ	118.1 ± 0.03°
Cell volume	3115.3 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.3242
Residual factor for significantly intense reflections	0.1277
Weighted residual factors for significantly intense reflections	0.3028
Weighted residual factors for all reflections included in the refinement	0.4276
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287753 (current)	2023-11-23	Fixing Z values and formulae	7239575.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.	7239575.cif