Crystallography Open Database

Information card for entry 1502882

Preview

Coordinates	1502882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H80 Si2
Calculated formula	C66 H80 Si2
SMILES	[Si](C#Cc1c2cc3cc4ccccc4cc3cc2c(c2cc3ccccc3cc12)C#C[Si](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)(C1CCCCC1)C1CCCCC1
Title of publication	Synthesis and stability of soluble hexacenes.
Authors of publication	Purushothaman, Balaji; Parkin, Sean R.; Anthony, John E.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	9
Pages of publication	2060 - 2063
a	11.6223 ± 0.0008 Å
b	14.2257 ± 0.001 Å
c	17.1922 ± 0.0011 Å
α	99.376 ± 0.003°
β	109.161 ± 0.003°
γ	91.558 ± 0.003°
Cell volume	2639.2 ± 0.3 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.0941
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.1867
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1502882.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502882.cif
36834	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502882 via cif-deposit CGI script.	1502882.cif