Crystallography Open Database

Information card for entry 4113219

Preview

Coordinates	4113219.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans di-chloro tetracene
Formula	C18 H10 Cl2
Calculated formula	C18 H10 Cl2
SMILES	Clc1c2c(cccc2)cc2c1cc1c(c2Cl)cccc1
Title of publication	Synthesis, Crystal Structure, and Transistor Performance of Tetracene Derivatives
Authors of publication	Hyunsik Moon; Roswitha Zeis; Evert-Jan Borkent; Celine Besnard; Andrew J. Lovinger; Theo Siegrist; Christian Kloc; Zhenan Bao
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15322 - 15323
a	3.8607 ± 0.0012 Å
b	8.664 ± 0.003 Å
c	19.686 ± 0.005 Å
α	93.37 ± 0.03°
β	92.02 ± 0.02°
γ	99.47 ± 0.03°
Cell volume	647.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2283
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	0.713
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259535 (current)	2020-12-04	cif/4: Fixing Z values and formulae	4113219.cif
178903	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/32.	4113219.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113219.cif
65641	2012-09-05	cif/ Adding structures of 4113219 via cif-deposit CGI script.	4113219.cif