Crystallography Open Database

Information card for entry 1506600

Preview

Coordinates	1506600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H50 Br4 Si2
Calculated formula	C44 H50 Br4 Si2
SMILES	Brc1cc2cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4c(c(c3cc2cc1Br)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1cc(Br)c(Br)cc1c4
Title of publication	Synthesis and characterization of electron-deficient pentacenes.
Authors of publication	Swartz, Christopher R.; Parkin, Sean R.; Bullock, Joseph E.; Anthony, John E.; Mayer, Alex C.; Malliaras, George G.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	15
Pages of publication	3163 - 3166
a	8.675 ± 0.0002 Å
b	17.632 ± 0.0004 Å
c	14.657 ± 0.0003 Å
α	90°
β	105.824 ± 0.0008°
γ	90°
Cell volume	2156.94 ± 0.08 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
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	0.1068
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	1506600.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506600.cif
50432	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506595, 1506596, 1506597, 1506598, 1506599, 1506600 via cif-deposit CGI script.	1506600.cif