Crystallography Open Database

Information card for entry 1513641

Preview

Coordinates	1513641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H64 Cl2 N2 O6
Calculated formula	C60.89 H63.78 Cl1.78 N2 O6
SMILES	ClCCl.O(c1cc2c3c4c(c5c(Oc6c(cccc6C(C)C)C(C)C)cc6C(=O)N(C(=O)c7ccc(c14)c5c67)C1CCCCC1)ccc3C(=O)N(C2=O)C1CCCCC1)c1c(cccc1C(C)C)C(C)C
Title of publication	Structure‒property relationships for 1,7-diphenoxy-perylene bisimides in solution and in the solid state
Authors of publication	Jiménez, Ángel J.; Lin, Mei-Jin; Burschka, Christian; Becker, Johannes; Settels, Volker; Engels, Bernd; Würthner, Frank
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	608
a	13.495 ± 0.003 Å
b	14.896 ± 0.003 Å
c	26.835 ± 0.005 Å
α	90°
β	99.08 ± 0.03°
γ	90°
Cell volume	5326.8 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1537
Residual factor for significantly intense reflections	0.1354
Weighted residual factors for significantly intense reflections	0.2393
Weighted residual factors for all reflections included in the refinement	0.2485
Goodness-of-fit parameter for all reflections included in the refinement	1.326
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.	1513641.cif
105093	2014-03-11	cif/ Adding structures of 1513639, 1513640, 1513641 via cif-deposit CGI script.	1513641.cif