Crystallography Open Database

Information card for entry 1550422

Preview

Coordinates	1550422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H52 Cl12 N8 O6
Calculated formula	C66 H52 Cl12 N8 O6
SMILES	ClC(Cl)C(Cl)Cl.ClC(Cl)C(Cl)Cl.ClC(Cl)C(Cl)Cl.O=C1NCc2c3ccccc3c(CNC(=O)c3nc(C(=O)NCc4c5c(c(CNC(=O)c6nc1ccc6)c1c4cccc1)cccc5)ccc3)c1ccccc21.O(C)c1cc2nc3c(nc2cc1)cc(OC)cc3
Title of publication	Charge Transport Modulation in Pseudorotaxane 1D Stacks of Acene and Azaacene Derivatives
Authors of publication	Gozálvez, Cristian; Zafra, José L.; Saeki, Akinori; Melle-Franco, Manuel; Casado Cordón, Juan; Mateo-Alonso, Aurelio
Journal of publication	Chemical Science
Year of publication	2019
a	10.6274 ± 0.0004 Å
b	12.6722 ± 0.0006 Å
c	13.0666 ± 0.0004 Å
α	76.113 ± 0.003°
β	81.646 ± 0.003°
γ	68.89 ± 0.004°
Cell volume	1590.27 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0701
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
212915 (current)	2019-01-11	cif/ Adding structures of 1550421, 1550422, 1550423, 1550424, 1550425, 1550426, 1550427 via cif-deposit CGI script.	1550422.cif