Crystallography Open Database

Information card for entry 7233834

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Structure parameters

Formula	C18 H8 F6 N2 O2
Calculated formula	C18 H8 F6 N2 O2
SMILES	FC(F)(F)c1ccc2C(=O)/C(=C3\Nc4c(C3=O)ccc(c4)C(F)(F)F)Nc2c1
Title of publication	Design of indigo derivatives as environment-friendly organic semiconductors for sustainable organic electronics
Authors of publication	I. V. Klimovich; L. I. Leshanskaya; S. I. Troyanov; D. V. Anokhin; D. V. Novikov; A. A. Piryazev; D. A. Ivanov; N. N. Dremova; P. A. Troshin
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	7621 - 7631
a	28.211 ± 0.001 Å
b	8.6741 ± 0.0007 Å
c	12.6299 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3090.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.84344 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233834.cif
218264	2019-09-13	cif/ Adding structures of 7233834 via cif-deposit CGI script.	7233834.cif