Crystallography Open Database

Information card for entry 7227189

Preview

Coordinates	7227189.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PTCDI-C6 and coronene cocrystal
Formula	C60 H42 N2 O4
Calculated formula	C60 H42 N2 O4
SMILES	c12c3ccc4c1c(ccc2c1c2c3ccc3c2c(cc1)C(=O)N(C3=O)C1CCCCC1)C(=O)N(C4=O)C1CCCCC1.c1c2ccc3c4c2c2c(ccc5ccc6ccc(cc3)c4c6c25)c1
Title of publication	Donor-Acceptor Single Cocrystal of Coronene and Perylene Diimide: Molecular Self-Assembly and Charge-Transfer Photoluminescence
Authors of publication	Wang, Chen; Wang, Jianlin; Wu, Na; Xu, Miao; Yang, Xiaomei; lu, yalin; Zang, Ling
Journal of publication	RSC Adv.
Year of publication	2016
a	7.251 ± 0.003 Å
b	10.585 ± 0.003 Å
c	14.082 ± 0.004 Å
α	78.553 ± 0.014°
β	78.63 ± 0.017°
γ	78.805 ± 0.017°
Cell volume	1024.9 ± 0.6 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.119
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.155
Weighted residual factors for all reflections included in the refinement	0.1923
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
188737 (current)	2016-11-29	cif/ Adding structures of 7227189 via cif-deposit CGI script.	7227189.cif