Crystallography Open Database

Information card for entry 1557141

Preview

Coordinates	1557141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H50 N2 O4
Calculated formula	C68 H50 N2 O4
SMILES	O=C1N(C(=O)c2ccc3c4c(ccc1c24)c1c2c3ccc3c4ccc5c6c4c(c(cc1)c23)ccc6c1ccc2c3c(ccc5c13)C(=O)N(C2=O)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Singlet Fission in Quaterrylenediimide Thin Films
Authors of publication	Chen, Michelle; Powers-Riggs, Natalia E.; Coleman, Adam F.; Young, Ryan M.; Wasielewski, Michael R.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
a	13.949 ± 0.003 Å
b	15.719 ± 0.003 Å
c	15.272 ± 0.003 Å
α	90°
β	107.438 ± 0.013°
γ	90°
Cell volume	3194.7 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1661
Residual factor for significantly intense reflections	0.1205
Weighted residual factors for significantly intense reflections	0.3002
Weighted residual factors for all reflections included in the refinement	0.3549
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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