Crystallography Open Database

Information card for entry 4025950

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Structure parameters

Formula	C26 H16 O3
Calculated formula	C26 H16 O3
SMILES	O=C1OC(=O)[C@@H]2[C@@H]3c4c([C@@H](c5c3cc3cc6ccccc6cc3c5)[C@H]12)cccc4
Title of publication	Preparation of 6,13-Bis(trimethylsilyl)pentacene and Formation of Second-Ring Diels-Alder Adduct of Pentacene
Authors of publication	Zhiying Jia; Shi Li; Kiyohiko Nakajima; Ken-ichiro Kanno; Tamotsu Takahashi
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	293 - 296
a	12.979 ± 0.002 Å
b	8.4621 ± 0.0015 Å
c	16.92 ± 0.003 Å
α	90°
β	101.129 ± 0.004°
γ	90°
Cell volume	1823.4 ± 0.5 Å³
Cell temperature	298.1 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0468
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4025950.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4025950.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025950.cif
37359	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025950 via cif-deposit CGI script.	4025950.cif