Crystallography Open Database

Information card for entry 4113220

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Structure parameters

Formula	C18 H11 Br
Calculated formula	C18 H11 Br
SMILES	Brc1c2cc3ccccc3cc2cc2ccccc12
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	10.8526 ± 0.0015 Å
b	14.396 ± 0.002 Å
c	8.177 ± 0.0012 Å
α	90°
β	93.091 ± 0.011°
γ	90°
Cell volume	1275.7 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1705
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections	0.142
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4113220.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113220.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113220.cif
65642	2012-09-05	cif/ Adding structures of 4113220 via cif-deposit CGI script.	4113220.cif