Crystallography Open Database

Information card for entry 1514328

Preview

Coordinates	1514328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 B Br F2 I N2 S2
Calculated formula	C29.997 H24.991 B Br F2 I N2 S2
SMILES	Ic1cc2n(c1)[B](F)(F)[n]1c3c(cc1=C2c1ccc(cc1)C)c1c(sc(Br)c1)c1sc(cc31)CCCCCC
Title of publication	α-Fused Dithienyl BODIPYs Synthesized by Oxidative Ring Closure.
Authors of publication	Heyer, Elodie; Retailleau, Pascal; Ziessel, Raymond
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2330 - 2333
a	8.1859 ± 0.0003 Å
b	27.8367 ± 0.0007 Å
c	12.9701 ± 0.0009 Å
α	90°
β	92.636 ± 0.007°
γ	90°
Cell volume	2952.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514328.cif
112816	2014-05-04	cif/ Updating files of 1514328 Original log message: Adding full bibliography for 1514328.cif.	1514328.cif
109373	2014-04-11	cif/ Adding structures of 1514328 via cif-deposit CGI script.	1514328.cif