Crystallography Open Database

Information card for entry 7116369

Preview

Coordinates	7116369.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DAP2
Chemical name	7,16-bis(4-nonylphenyl)-5,9,14,18-tetraphenyl dianthraceno[a,e]pentalene
Formula	C86 H78
Calculated formula	C86 H78
SMILES	c1cc2c(c3cc4C5=C(c6cc7c(c8ccccc8c(c7cc6C5=C(c4cc3c(c2cc1)c1ccccc1)c1ccc(cc1)CCCCCCCCC)c1ccccc1)c1ccccc1)c1ccc(cc1)CCCCCCCCC)c1ccccc1
Title of publication	Dianthraceno[a,e]pentalenes: synthesis, crystallographic structures and applications in organic field-effect transistors
Authors of publication	Gaole Dai; Jingjing Chang; Wenhua Zhang; Shiqiang Bai; Kuo-Wei Huang; Jianwei Xu; Chunyan Chi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	503
a	9.7359 ± 0.0019 Å
b	16.193 ± 0.003 Å
c	22.166 ± 0.005 Å
α	99.203 ± 0.01°
β	101.335 ± 0.012°
γ	101.921 ± 0.009°
Cell volume	3278.4 ± 1.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1791
Residual factor for significantly intense reflections	0.1286
Weighted residual factors for significantly intense reflections	0.3259
Weighted residual factors for all reflections included in the refinement	0.3691
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180277 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116369.cif
129618	2015-01-14	cif/ Adding structures of 7116368, 7116369 via cif-deposit CGI script.	7116369.cif