Crystallography Open Database

Information card for entry 1547162

Preview

Coordinates	1547162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 O8
Calculated formula	C40 H52 O8
SMILES	O(C)c1cc2c3c(c1OCCCC)c1c(OCCCC)c(OC)cc4c1c(c3c(OCCCC)c(OC)c2)c(OCCCC)c(OC)c4
Title of publication	Bay- and Ortho-Octasubstituted Perylenes.
Authors of publication	Li, Youpeng; Hong, Youhua; Guo, Jing; Huang, Xiaobo; Wei, Haipeng; Zhou, Jun; Qiu, Tiancheng; Wu, Jishan; Zeng, Zebing
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5094 - 5097
a	12.6363 ± 0.0013 Å
b	23.284 ± 0.002 Å
c	25.125 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7392.4 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1343
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.225
Weighted residual factors for all reflections included in the refinement	0.2622
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
202780 (current)	2017-11-07	cif/ Updating files of 1547160, 1547161, 1547162 Original log message: Adding full bibliography for 1547160--1547162.cif.	1547162.cif
200855	2017-09-14	cif/ Adding structures of 1547162 via cif-deposit CGI script.	1547162.cif