Crystallography Open Database

Information card for entry 1551893

Preview

Coordinates	1551893.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N2,N2,N5,N5,N8,N8,N11,N11-(4-methoxyphenyl)perylene-2,5,8,11-tetraamine
Formula	C76 H64 N4 O8
Calculated formula	C76 H64 N4 O8
SMILES	O(C)c1ccc(N(c2cc3cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc4c3c(c3cc(cc5cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc4c35)N(c3ccc(OC)cc3)c3ccc(OC)cc3)c2)c2ccc(OC)cc2)cc1
Title of publication	Synthesis, Photophysical and Electronic Properties of Tetra- Donor- or Acceptor-Substituted ortho-Perylenes Displaying Four Reversible Oxidations or Reductions
Authors of publication	Merz, Julia; Steffen, Andreas; Nitsch, Jörn; Fink, Julian; Schürger, Claudia B.; Friedrich, Alexandra; Krummenacher, Ivo; Braunschweig, Holger; Moos, Michael; Mims, David; Lambert, Christoph; Marder, Todd B.
Journal of publication	Chemical Science
Year of publication	2019
a	14.025 ± 0.007 Å
b	11.576 ± 0.007 Å
c	18.285 ± 0.009 Å
α	90°
β	95.45 ± 0.02°
γ	90°
Cell volume	2955 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0847
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216540 (current)	2019-06-26	cif/ Adding structures of 1551893 via cif-deposit CGI script.	1551893.cif