Crystallography Open Database

Information card for entry 4120876

4120875 << 4120876 >> 4120877

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Structure parameters

Formula	C64 H58 N2 O4
Calculated formula	C64 H58 N2 O4
SMILES	N1(C(=O)c2c(cc3c4cc(c5C(=O)N(C(=O)c6c(cc(c7cc(c(C1=O)c2c37)c1ccccc1)c4c56)c1ccccc1)CCCCCCCC)c1ccccc1)c1ccccc1)CCCCCCCC
Title of publication	Singlet Exciton Fission in Polycrystalline Thin Films of a Slip-Stacked Perylenediimide
Authors of publication	Samuel W. Eaton; Leah E. Shoer; Steven D. Karlen; Scott M. Dyar; Eric A. Margulies; Brad S. Veldkamp; Charusheela Ramanan; Daniel A. Hartzler; Sergei Savikhin; Tobin J. Marks; Michael R. Wasielewski
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	14701 - 14712
a	9.8742 ± 0.0011 Å
b	15.5304 ± 0.0017 Å
c	16.387 ± 0.003 Å
α	93.643 ± 0.011°
β	99.206 ± 0.011°
γ	105.959 ± 0.008°
Cell volume	2369.6 ± 0.6 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	0.2272
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.2514
Weighted residual factors for all reflections included in the refinement	0.3114
Goodness-of-fit parameter for all reflections included in the refinement	1.275
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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