Crystallography Open Database

Information card for entry 1517779

Preview

Coordinates	1517779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H20 O4 S4
Calculated formula	C34 H20 O4 S4
SMILES	C1(SC(=C(S1)c1ccc(cc1)C=O)c1ccc(cc1)C=O)=C1SC(=C(S1)c1ccc(cc1)C=O)c1ccc(cc1)C=O
Title of publication	Tunable electrical conductivity in oriented thin films of tetrathiafulvalene-based covalent organic framework
Authors of publication	Cai, Song-Liang; Zhang, Yue-Biao; Pun, Andrew B.; He, Bo; Yang, Jinhui; Toma, Francesca M.; Sharp, Ian D.; Yaghi, Omar M.; Fan, Jun; Zheng, Sheng-Run; Zhang, Wei-Guang; Liu, Yi
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	12
Pages of publication	4693
a	9.059 ± 0.0012 Å
b	11.3961 ± 0.0016 Å
c	15.78 ± 0.002 Å
α	68.8889 ± 0.0016°
β	79.0989 ± 0.0017°
γ	67.1611 ± 0.0016°
Cell volume	1398.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.064
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1761
Weighted residual factors for all reflections included in the refinement	0.1875
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
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.	1517779.cif
126329	2014-11-06	cif/ Updating files of 1517779, 1517780 Original log message: Adding full bibliography for 1517779--1517780.cif.	1517779.cif
123905	2014-09-17	cif/ Adding structures of 1517779, 1517780 via cif-deposit CGI script.	1517779.cif