Crystallography Open Database

Information card for entry 1506595

Preview

Coordinates	1506595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H50 N2 Si
Calculated formula	C46 H50 N2 Si2
SMILES	[Si](C#Cc1c2cc3cc(c(cc3cc2c(c2cc3ccccc3cc12)C#C[Si](C(C)C)(C(C)C)C(C)C)C#N)C#N)(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	7.8623 ± 0.0001 Å
b	15.1731 ± 0.0002 Å
c	17.1191 ± 0.0003 Å
α	74.7278 ± 0.0007°
β	85.9386 ± 0.0007°
γ	84.9098 ± 0.0007°
Cell volume	1959.95 ± 0.05 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	0.074
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.234
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1506595.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506595.cif
50432	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506595, 1506596, 1506597, 1506598, 1506599, 1506600 via cif-deposit CGI script.	1506595.cif