Crystallography Open Database

Information card for entry 1552740

Preview

Coordinates	1552740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H28
Calculated formula	C46 H28
SMILES	c1(c2ccccc2c(c2c(c3ccccc3c(c12)c1ccccc1)c1ccccc1)C#Cc1ccccc1)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	5.706 ± 0.0001 Å
b	24.2192 ± 0.0007 Å
c	21.9739 ± 0.0007 Å
α	90°
β	96.192 ± 0.002°
γ	90°
Cell volume	3018.96 ± 0.14 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
223169 (current)	2019-11-04	cif/ Adding structures of 1552740 via cif-deposit CGI script.	1552740.cif