Crystallography Open Database

Information card for entry 1550423

Preview

Coordinates	1550423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H46 N8 O7
Calculated formula	C60 H46 N8 O7
SMILES	O=C1NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2nc(ccc2)C(=O)NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2nc1ccc2.O=n1c2ccc(OC)cc2nc2ccc(OC)cc12
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	9.1177 ± 0.001 Å
b	10.6349 ± 0.0006 Å
c	13.6347 ± 0.0015 Å
α	84.797 ± 0.007°
β	86.884 ± 0.009°
γ	73.337 ± 0.007°
Cell volume	1260.8 ± 0.2 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1785
Residual factor for significantly intense reflections	0.1382
Weighted residual factors for significantly intense reflections	0.3522
Weighted residual factors for all reflections included in the refinement	0.3942
Goodness-of-fit parameter for all reflections included in the refinement	1.378
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.	1550423.cif