Crystallography Open Database

Information card for entry 1546275

Preview

Coordinates	1546275.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BDT2PT
Formula	C44 H51 B Br2 N6 O2 S4
Calculated formula	C44 H51 B Br2 N6 O2 S4
SMILES	Brc1c2nsnc2c(nc1)c1sc(cc1)B(c1sc(cc1)c1ncc(Br)c2nsnc12)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.O1CCCC1.O1CCCC1
Title of publication	Pyridalthiadiazole acceptor-functionalized triarylboranes with multi-responsive optoelectronic characteristics
Authors of publication	Yin, Xiaodong; Liu, Kanglei; Ren, Yi; Lalancette, Roger A.; Loo, Yueh-Lin; Jäkle, Frieder
Journal of publication	Chem. Sci.
Year of publication	2017
a	9.0291 ± 0.0001 Å
b	35.3591 ± 0.0005 Å
c	14.1581 ± 0.0002 Å
α	90°
β	97.671 ± 0.0009°
γ	90°
Cell volume	4479.68 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0567
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
197636 (current)	2017-06-08	cif/ Adding structures of 1546275 via cif-deposit CGI script.	1546275.cif