Crystallography Open Database

Information card for entry 1550425

Preview

Coordinates	1550425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H46 Cl8 N8 O5
Calculated formula	C62 H46 Cl8 N8 O5
SMILES	O=C1NCc2c3c(c(CNC(=O)c4nc(C(=O)NCc5c6c(c(CNC(=O)c7nc1ccc7)c1c5cccc1)cccc6)ccc4)c1c2cccc1)cccc3.O=n1c2ccccc2nc2ccccc12.ClC(Cl)C(Cl)Cl.ClC(Cl)C(Cl)Cl
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	34.5017 ± 0.0004 Å
b	10.56728 ± 0.00012 Å
c	14.7887 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5391.8 ± 0.11 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1550425.cif