Crystallography Open Database

Information card for entry 4025951

Preview

Structure parameters

Formula	C32 H32 O3 Si2
Calculated formula	C32 H32 O3 Si2
SMILES	[C@H]12[C@H]3C(=O)OC(=O)[C@H]3[C@H](c3c1cccc3)c1c2c(c2c(c1[Si](C)(C)C)cc1c(c2)cccc1)[Si](C)(C)C
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	12.2401 ± 0.0004 Å
b	18.7937 ± 0.0007 Å
c	11.7298 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2698.29 ± 0.16 Å³
Cell temperature	298.1 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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.	4025951.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.	4025951.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025951.cif
37360	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025951 via cif-deposit CGI script.	4025951.cif