Crystallography Open Database

Information card for entry 4025949

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Structure parameters

Formula	C33 H21 Cl3 O2
Calculated formula	C33 H21 Cl3 O2
SMILES	ClC(Cl)Cl.O=C1[C@@H]2[C@@H]3c4c([C@@H](c5c3cccc5)[C@@H]2C(=O)c2c1cccc2)cc1cc2ccccc2cc1c4
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	12.65 ± 0.004 Å
b	14.152 ± 0.005 Å
c	15.8 ± 0.006 Å
α	90°
β	111.575 ± 0.014°
γ	90°
Cell volume	2630.4 ± 1.6 Å³
Cell temperature	298.1 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.2143
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	4025949.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.	4025949.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025949.cif
37358	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025949 via cif-deposit CGI script.	4025949.cif