Crystallography Open Database

Information card for entry 1555610

Preview

Coordinates	1555610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H61 Cl6 N15 O3
Calculated formula	C74 H61 Cl6 N15 O3
SMILES	c12c3ccc(cc3)OCc3cn(Cc4ccc(c5nc6nc(n5)c5ccc(cc5)Cn5nnc(COc7ccc(c(nc(n1)c1ccc(cc1)OCc1cn(Cc8ccc6cc8)nn1)n2)cc7)c5)cc4)nn3.c12ccccc1ccc1c2cccc1.C(CCl)Cl.ClCCCl.C(CCl)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	16.154 ± 0.004 Å
b	13.571 ± 0.003 Å
c	31.638 ± 0.006 Å
α	90°
β	90.061 ± 0.014°
γ	90°
Cell volume	6936 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.2291
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.2792
Weighted residual factors for all reflections included in the refinement	0.3517
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
238942 (current)	2019-11-24	cif/ Adding structures of 1555610 via cif-deposit CGI script.	1555610.cif