Crystallography Open Database

Information card for entry 7155445

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Structure parameters

Formula	C36 H29 B F2 N2 S8
Calculated formula	C36 H29 B F2 N2 S8
SMILES	S(C)c1sc(cc1)c1cc2n(c1c1sc(SC)cc1)[B](F)(F)[n]1c(=C2c2ccc(C)cc2)cc(c2sc(SC)cc2)c1c1sc(SC)cc1
Title of publication	Tetrathienyl-functionalized red- and NIR-absorbing BODIPY dyes appending various peripheral substituents.
Authors of publication	Liu, Ping; Gao, Feng; Zhou, Lina; Chen, Yu; Chen, Zhijian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	15
Journal issue	6
Pages of publication	1393 - 1399
a	16.674 ± 0.003 Å
b	11.067 ± 0.002 Å
c	20.438 ± 0.004 Å
α	90°
β	107.38 ± 0.03°
γ	90°
Cell volume	3599.3 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1643
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.1754
Weighted residual factors for all reflections included in the refinement	0.2165
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155445.cif
193886	2017-03-05	cif/ Updating files of 7155445 Original log message: Adding full bibliography for 7155445.cif.	7155445.cif
190377	2017-01-11	cif/ Adding structures of 7155445 via cif-deposit CGI script.	7155445.cif