Crystallography Open Database

Information card for entry 1555020

Preview

Coordinates	1555020.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,6,15,16-Tetrahydro-5,16-epoxyhexacene
Formula	C26 H18 O
Calculated formula	C26 H18 O
SMILES	c1cccc2cc3cc4CC5=C([C@H]6c7c([C@@H]5O6)cccc7)Cc4cc3cc12
Title of publication	New synthetic approaches for hexacene and its application in thin-film transistors
Authors of publication	Han, Jian; Liu, Xinbang; Li, Yu; Lou, Zihao; Yi, Mingdong; Kong, Huihui; Luo, Jun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	16
Pages of publication	2839
a	42.263 ± 0.003 Å
b	7.4986 ± 0.0007 Å
c	12.0012 ± 0.001 Å
α	90°
β	93.813 ± 0.003°
γ	90°
Cell volume	3794.9 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238274 (current)	2019-11-24	cif/ Adding structures of 1555020 via cif-deposit CGI script.	1555020.cif