Crystallography Open Database

Information card for entry 1557917

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Coordinates	1557917.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TDIC15
Formula	C207.72 H199.72 N8 O16
Calculated formula	C207.766 H199.812 N8 O16
Title of publication	Spin Dynamics of Quintet and Triplet States Resulting from Singlet Fission in Oriented Terrylenediimide and Quaterrylenediimide Films
Authors of publication	Bae, Youn Jue; Zhao, Xingang; Kryzaniak, Matthew D.; Nagashima, Hiroki; Strzalka, Joseph; Zhang, Qingteng; Wasielewski, Michael R.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
a	14.6569 ± 0.0014 Å
b	15.3071 ± 0.0012 Å
c	24.9808 ± 0.0012 Å
α	89.021 ± 0.005°
β	79.724 ± 0.007°
γ	74.797 ± 0.008°
Cell volume	5319.1 ± 0.7 Å³
Cell temperature	250.01 ± 0.1 K
Ambient diffraction temperature	250.01 ± 0.1 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	0.2732
Residual factor for significantly intense reflections	0.2192
Weighted residual factors for significantly intense reflections	0.5346
Weighted residual factors for all reflections included in the refinement	0.5682
Goodness-of-fit parameter for all reflections included in the refinement	1.942
Diffraction radiation probe	x-ray
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
251184 (current)	2020-04-25	cif/ Adding structures of 1557917 via cif-deposit CGI script.	1557917.cif