Crystallography Open Database

Information card for entry 4026821

Preview

Coordinates	4026821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 B F2 N3 S4
Calculated formula	C24 H14 B F2 N3 S4
SMILES	s1c(ccc1)c1n2c(N=c3[n](c(c4sccc4)cc3c3sccc3)[B]2(F)F)c(c2sccc2)c1
Title of publication	Replacing Phenyl Ring with Thiophene: An Approach to Longer Wavelength Aza-dipyrromethene Boron Difluoride (Aza-BODIPY) Dyes
Authors of publication	Xinfu Zhang; Haibo Yu; Yi Xiao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	669 - 673
a	12.984 ± 0.011 Å
b	16.31 ± 0.013 Å
c	21.56 ± 0.017 Å
α	90°
β	90°
γ	90°
Cell volume	4566 ± 6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.2149
Residual factor for significantly intense reflections	0.0927
Weighted residual factors for significantly intense reflections	0.2352
Weighted residual factors for all reflections included in the refinement	0.2778
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
302841 (current)	2025-10-09	Fixing Z values and formulae	4026821.cif
178447	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026821.cif
80875	2013-04-11	cif/ Adding structures of 4026821 via cif-deposit CGI script.	4026821.cif