Crystallography Open Database

Information card for entry 1551451

Preview

Coordinates	1551451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H30 Cl4 S2
Calculated formula	C50 H30 Cl4 S2
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	9.4146 ± 0.0016 Å
b	10.2146 ± 0.0018 Å
c	10.8759 ± 0.0019 Å
α	86.298 ± 0.003°
β	79.729 ± 0.003°
γ	65.456 ± 0.003°
Cell volume	936.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
216019 (current)	2019-06-17	cif/ Adding structures of 1551451 via cif-deposit CGI script.	1551451.cif