Crystallography Open Database

Information card for entry 1551452

Preview

Coordinates	1551452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 S2
Calculated formula	C26 H16 S2
SMILES	c1ccc(s1)c1c2c(c(c3cccs3)c3c1cccc3)cc1ccccc1c2
Title of publication	A transferable model for singlet-fission kinetics
Authors of publication	Shane R. Yost; Jiye Lee; Mark W. B. Wilson; Tony Wu; David P. McMahon; Rebecca R. Parkhurst; Nicholas J. Thompson; Daniel N. Congreve; Akshay Rao; Kerr Johnson; Matthew Y. Sfeir; Moungi G. Bawendi; Timothy M. Swager; Richard H. Friend; Marc A. Baldo; Troy Van Voorhis
Journal of publication	Nature Chemistry
Year of publication	2014
Journal volume	6
Pages of publication	492 - 497
a	14.8532 ± 0.0014 Å
b	17.3921 ± 0.0015 Å
c	7.2295 ± 0.0007 Å
α	90°
β	90.676 ± 0.002°
γ	90°
Cell volume	1867.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0628
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216020 (current)	2019-06-17	cif/ Adding structures of 1551452 via cif-deposit CGI script.	1551452.cif