Crystallography Open Database

Information card for entry 4123696

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Coordinates	4123696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H66 F8 Si2
Calculated formula	C54 H66 F8 Si2
Title of publication	Exciton delocalization drives rapid singlet fission in nanoparticles of acene derivatives.
Authors of publication	Pensack, Ryan D.; Tilley, Andrew J.; Parkin, Sean R.; Lee, Tia S.; Payne, Marcia M.; Gao, Dong; Jahnke, Ashlee A.; Oblinsky, Daniel G.; Li, Peng-Fei; Anthony, John E.; Seferos, Dwight S.; Scholes, Gregory D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	21
Pages of publication	6790 - 6803
a	8.2102 ± 0.0002 Å
b	14.7226 ± 0.0004 Å
c	20.9185 ± 0.0005 Å
α	82.407 ± 0.001°
β	85.752 ± 0.001°
γ	84.643 ± 0.001°
Cell volume	2490.53 ± 0.11 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.051
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
138233 (current)	2015-06-05	cif/ Updating files of 4123696, 4123697, 4123698 Original log message: Adding full bibliography for 4123696--4123698.cif.	4123696.cif
136993	2015-05-20	cif/ Adding structures of 4123696 via cif-deposit CGI script.	4123696.cif