Crystallography Open Database

Information card for entry 1513693

Preview

Coordinates	1513693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H29 N O2
Calculated formula	C38 H29 N O2
SMILES	CCCCCCCCN1C(=O)c2c(C1=O)c1c3ccccc3c3c4c1c1c2c2ccccc2c2c1c4c(cc2)cc3
Title of publication	A bowl-shaped molecule for organic field-effect transistors: crystal engineering and charge transport switching by oxygen doping
Authors of publication	Shi, Ke; Lei, Ting; Wang, Xiao-Ye; Wang, Jie-Yu; Pei, Jian
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	1041
a	7.2711 ± 0.0003 Å
b	11.9307 ± 0.0005 Å
c	29.9623 ± 0.0013 Å
α	95.055 ± 0.003°
β	95.38 ± 0.004°
γ	95.045 ± 0.003°
Cell volume	2565.54 ± 0.19 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1513693.cif
105109	2014-03-11	cif/ Adding structures of 1513693 via cif-deposit CGI script.	1513693.cif