Crystallography Open Database

Information card for entry 1506129

Preview

Coordinates	1506129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 F4 N2 O4
Calculated formula	C39.999 H38 F4 N2 O4
SMILES	Fc1c2c3c4c(C(=O)N(C(=O)c4c1)CCCCCCCC)cc(F)c3c1c3c2c(F)cc2c3c(cc1F)C(=O)N(C2=O)CCCCCCCC
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	7.8097 ± 0.0004 Å
b	12.1717 ± 0.0007 Å
c	18.252 ± 0.001 Å
α	75.605 ± 0.001°
β	80.791 ± 0.001°
γ	80.205 ± 0.001°
Cell volume	1643.37 ± 0.16 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.1145
Residual factor for significantly intense reflections	0.1025
Weighted residual factors for significantly intense reflections	0.1826
Weighted residual factors for all reflections included in the refinement	0.188
Goodness-of-fit parameter for all reflections included in the refinement	1.375
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1506129.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506129.cif
48020	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506129 via cif-deposit CGI script.	1506129.cif