Crystallography Open Database

Information card for entry 1507424

Preview

Structure parameters

Formula	C34 H30
Calculated formula	C34 H30
SMILES	c1(c2cc3ccccc3cc2c(c2cc3ccccc3cc12)C#CC(C)(C)C)C#CC(C)(C)C
Title of publication	A Road Map to Stable, Soluble, Easily Crystallized Pentacene Derivatives
Authors of publication	Anthony, John E.; Eaton, David L.; Parkin, Sean R.
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	1
Pages of publication	15
a	25.074 ± 0.0014 Å
b	6.482 ± 0.0004 Å
c	19.246 ± 0.0011 Å
α	90°
β	124.441 ± 0.003°
γ	90°
Cell volume	2579.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0965
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
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.	1507424.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.	1507424.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507424.cif
53957	2012-04-20	cif/ Adding structures of 1507424, 1507425, 1507426, 1507427 via cif-deposit CGI script.	1507424.cif