Crystallography Open Database

Information card for entry 4036090

Preview

Coordinates	4036090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122 H164 Cl6 N2 O12
Calculated formula	C122 H164 Cl6 N2 O12
SMILES	C1(=O)c2c3c(C(=O)N1C[C@H](CCCCCCCCCC)CCCCCCCC)c1cc4c3c(cc2c2c3OCCCCCCCCOc5c1c(OCCCCCCCCOc2ccc3)ccc5)c1c2c3c5C(=O)N(C(=O)c3c(c1)c1c3OCCCCCCCCOc6c(c5cc42)c(OCCCCCCCCOc1ccc3)ccc6)C[C@@H](CCCCCCCCCC)CCCCCCCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Doubly Encapsulated Perylene Diimides: Effect of Molecular Encapsulation on Photophysical Properties.
Authors of publication	Royakkers, Jeroen; Minotto, Alessandro; Congrave, Daniel G.; Zeng, Weixuan; Patel, Adil; Bond, Andrew D.; Bučar, Dejan-Krešimir; Cacialli, Franco; Bronstein, Hugo
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	9.9083 ± 0.0004 Å
b	15.1863 ± 0.0006 Å
c	19.203 ± 0.0008 Å
α	91.916 ± 0.003°
β	92.93 ± 0.003°
γ	101.564 ± 0.003°
Cell volume	2824.3 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2857
Residual factor for significantly intense reflections	0.1955
Weighted residual factors for significantly intense reflections	0.4227
Weighted residual factors for all reflections included in the refinement	0.4526
Goodness-of-fit parameter for all reflections included in the refinement	2.158
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231094 (current)	2019-11-21	cif/ Adding structures of 4036090, 4036091 via cif-deposit CGI script.	4036090.cif