Crystallography Open Database

Information card for entry 7218372

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Structure parameters

Formula	C28 H24 Cu F6 I2 N4 P
Calculated formula	C28 H24 Cu F6 I2 N4 P
Title of publication	Halos show the path to perfection: peripheral iodo-substituents improve the efficiencies of bis(diimine)copper(i) dyes in DSCs
Authors of publication	Malzner, Frederik J.; Brauchli, Sven Y.; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	89
Pages of publication	48712
a	20.1617 ± 0.0012 Å
b	29.1275 ± 0.0018 Å
c	13.5247 ± 0.0008 Å
α	90°
β	130.048 ± 0.002°
γ	90°
Cell volume	6080 ± 0.7 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0251
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for all reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0261
Weighted residual factors for all reflections included in the refinement	0.0261
Goodness-of-fit parameter for all reflections included in the refinement	1.0853
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218372.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7218372.cif
124958	2014-10-07	cif/ Adding structures of 7218372 via cif-deposit CGI script.	7218372.cif