Crystallography Open Database

Information card for entry 1552742

Preview

Coordinates	1552742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H28
Calculated formula	C50 H28
SMILES	c1(c2c(c(c3c(c4ccccc4c(c13)C#Cc1ccccc1)C#Cc1ccccc1)C#Cc1ccccc1)cccc2)C#Cc1ccccc1
Title of publication	Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.
Authors of publication	Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.
Journal of publication	The journal of physical chemistry. A
Year of publication	2019
Journal volume	123
Journal issue	35
Pages of publication	7558
a	18.9506 ± 0.0003 Å
b	5.3187 ± 0.0001 Å
c	33.0475 ± 0.0007 Å
α	90°
β	91.961 ± 0.001°
γ	90°
Cell volume	3328.99 ± 0.11 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
223171 (current)	2019-11-04	cif/ Adding structures of 1552742 via cif-deposit CGI script.	1552742.cif