Crystallography Open Database

Information card for entry 1555615

Preview

Coordinates	1555615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71.5 H52.5 Cl10.5 N15 O3
Calculated formula	C71.5 H52.5 Cl10.5 N15 O3
SMILES	c1ccc2c(c1)cc1c(c2)cccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.n12nnc(COc3ccc(c4nc5nc(c6ccc(cc6)OCc6cn(nn6)Cc6ccc(c7nc(nc(n7)c7ccc(cc7)Cn7nnc(COc8ccc5cc8)c7)c5ccc(cc5)C1)cc6)n4)cc3)c2.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Cofacial Organic Click Cage to Intercalate Polycyclic Aromatic Hydrocarbons.
Authors of publication	Samanta, Jayanta; Natarajan, Ramalingam
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	3394 - 3397
a	16.42 ± 0.014 Å
b	13.581 ± 0.011 Å
c	32.38 ± 0.03 Å
α	90°
β	92.96 ± 0.03°
γ	90°
Cell volume	7211 ± 11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2592
Residual factor for significantly intense reflections	0.0853
Weighted residual factors for significantly intense reflections	0.2148
Weighted residual factors for all reflections included in the refinement	0.2908
Goodness-of-fit parameter for all reflections included in the refinement	0.882
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
238947 (current)	2019-11-24	cif/ Adding structures of 1555615 via cif-deposit CGI script.	1555615.cif