Crystallography Open Database

Information card for entry 1547160

Preview

Coordinates	1547160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H60 O8
Calculated formula	C64 H60 O8
SMILES	O(c1c2c3c(cc1c1ccc(cc1)C=O)cc(c(OCCCC)c3c1c(OCCCC)c(cc3c1c2c(OCCCC)c(c3)c1ccc(cc1)C=O)c1ccc(cc1)C=O)c1ccc(cc1)C=O)CCCC
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	15.703 ± 0.003 Å
b	24.65 ± 0.004 Å
c	14.556 ± 0.003 Å
α	90°
β	103.451 ± 0.004°
γ	90°
Cell volume	5479.8 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.2231
Residual factor for significantly intense reflections	0.1207
Weighted residual factors for significantly intense reflections	0.3312
Weighted residual factors for all reflections included in the refinement	0.4037
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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.	1547160.cif
200853	2017-09-14	cif/ Adding structures of 1547160 via cif-deposit CGI script.	1547160.cif