Crystallography Open Database

Information card for entry 1513640

Preview

Coordinates	1513640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H62 N2 O6
Calculated formula	C60 H62 N2 O6
SMILES	N1(C(=O)c2ccc3c4c(Oc5c(cccc5C(C)C)C(C)C)cc5C(=O)N(C(=O)c6c5c4c(c4c3c2c(C1=O)cc4Oc1c(cccc1C(C)C)C(C)C)cc6)C1CCCCC1)C1CCCCC1
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	22.956 ± 0.002 Å
b	9.4115 ± 0.0019 Å
c	22.7754 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4920.6 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	1513640.cif
105093	2014-03-11	cif/ Adding structures of 1513639, 1513640, 1513641 via cif-deposit CGI script.	1513640.cif