Crystallography Open Database

Information card for entry 1552737

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Coordinates	1552737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H32.5 Cl O2
Calculated formula	C48 H32.5 Cl O2
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	11.4722 ± 0.0001 Å
b	11.9239 ± 0.0002 Å
c	12.9872 ± 0.0002 Å
α	82.0691 ± 0.0008°
β	84.5147 ± 0.0008°
γ	80.9008 ± 0.0008°
Cell volume	1732.48 ± 0.04 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.056
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223166 (current)	2019-11-04	cif/ Adding structures of 1552737 via cif-deposit CGI script.	1552737.cif