Crystallography Open Database

Information card for entry 4036091

Preview

Coordinates	4036091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H124 Cl6 N2 O12
Calculated formula	C98 H124 Cl6 N2 O12
SMILES	C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O=C1N(C(=O)c2c3c1c(cc1c3c(cc2c2c(OC)cccc2OC)c2c3c1cc(c1c3c(c(c2)c2c(OC)cccc2OC)C(=O)N(C1=O)C[C@@H](CCCCCCCCCC)CCCCCCCC)c1c(OC)cccc1OC)c1c(OC)cccc1OC)C[C@H](CCCCCCCCCC)CCCCCCCC
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	16.5071 ± 0.0007 Å
b	12.026 ± 0.0005 Å
c	47.761 ± 0.002 Å
α	90°
β	98.26 ± 0.003°
γ	90°
Cell volume	9382.9 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.2786
Residual factor for significantly intense reflections	0.1678
Weighted residual factors for significantly intense reflections	0.4148
Weighted residual factors for all reflections included in the refinement	0.4726
Goodness-of-fit parameter for all reflections included in the refinement	1.337
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4036091.cif