Crystallography Open Database

Information card for entry 1547161

Preview

Coordinates	1547161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H40 N4 O4
Calculated formula	C40 H40 N4 O4
SMILES	O(CCCC)c1c2c3c(c4c5c2c(OCCCC)c(cc5cc(c4OCCCC)C#N)C#N)c(OCCCC)c(cc3cc1C#N)C#N
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	14.514 ± 0.004 Å
b	10.865 ± 0.003 Å
c	44.055 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	6947 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0465
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.6525 Å
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.	1547161.cif
200854	2017-09-14	cif/ Adding structures of 1547161 via cif-deposit CGI script.	1547161.cif