Crystallography Open Database

Information card for entry 1504843

Preview

Structure parameters

Chemical name	13-(4-methylphenylethynyl)-6-(triisopropylethynyl)pentacene
Formula	C42 H40 Si
Calculated formula	C42 H40 Si
SMILES	[Si](C#Cc1c2cc3ccccc3cc2c(c2cc3ccccc3cc12)C#Cc1ccc(cc1)C)(C(C)C)(C(C)C)C(C)C
Title of publication	Exploring electronically polarized pentacenes.
Authors of publication	Lehnherr, Dan; McDonald, Robert; Tykwinski, Rik R.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	19
Pages of publication	4163 - 4166
a	12.0801 ± 0.0014 Å
b	13.1806 ± 0.0015 Å
c	13.6258 ± 0.0016 Å
α	95.3146 ± 0.0018°
β	115.297 ± 0.0016°
γ	116.208 ± 0.0016°
Cell volume	1650.6 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0726
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504843.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.	1504843.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504843.cif
42410	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504843 via cif-deposit CGI script.	1504843.cif