Crystallography Open Database

Information card for entry 4125746

Preview

Coordinates	4125746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H34 N2 O4
Calculated formula	C44 H34 N2 O4
SMILES	c1c2c3c(ccc4c3c(c1)c1ccc3c5c(ccc4c15)C(=O)N(C3=O)C(CC)CC)c1ccc3c4c(ccc2c14)C(=O)N(C3=O)C(CC)CC
Title of publication	Direct Observation of a Charge-Transfer State Preceding High-Yield Singlet Fission in Terrylenediimide Thin Films.
Authors of publication	Margulies, Eric A.; Logsdon, Jenna L.; Miller, Claire E.; Ma, Lin; Simonoff, Ethan; Young, Ryan M.; Schatz, George C.; Wasielewski, Michael R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	2
Pages of publication	663 - 671
a	22.34 ± 0.0012 Å
b	16.695 ± 0.0009 Å
c	8.3236 ± 0.0004 Å
α	90°
β	103.833 ± 0.002°
γ	90°
Cell volume	3014.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
193122 (current)	2017-03-04	cif/ Adding structures of 4125746 via cif-deposit CGI script.	4125746.cif