Crystallography Open Database

Information card for entry 1506597

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Structure parameters

Formula	C44 H52 Br2 Si2
Calculated formula	C44 H52 Br2 Si2
SMILES	[Si](C#Cc1c2cc3cc(Br)c(Br)cc3cc2c(c2cc3ccccc3cc12)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
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	9.1268 ± 0.0002 Å
b	13.829 ± 0.0003 Å
c	16.6202 ± 0.0004 Å
α	72.3531 ± 0.001°
β	83.9322 ± 0.0009°
γ	87.7702 ± 0.0009°
Cell volume	1987.75 ± 0.08 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.0842
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506597.cif
176729	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.	1506597.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506597.cif
50432	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506595, 1506596, 1506597, 1506598, 1506599, 1506600 via cif-deposit CGI script.	1506597.cif