Crystallography Open Database

Information card for entry 1506128

Preview

Coordinates	1506128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H56 F2 N2 O4
Calculated formula	C62 H56 F2 N2 O4
Title of publication	Synthesis and optical and electrochemical properties of core-fluorinated perylene bisimides.
Authors of publication	Würthner, Frank; Osswald, Peter; Schmidt, Rüdiger; Kaiser, Theo E.; Mansikkamäki, Heidi; Könemann, Martin
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	17
Pages of publication	3765 - 3768
a	17.04 ± 0.002 Å
b	11.32 ± 0.001 Å
c	25.137 ± 0.002 Å
α	90°
β	97.135 ± 0.006°
γ	90°
Cell volume	4811.2 ± 0.8 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506128.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506128.cif
48019	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506128 via cif-deposit CGI script.	1506128.cif