Crystallography Open Database

Information card for entry 1503861

Preview

Coordinates	1503861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 O2 Si2
Calculated formula	C44 H52 O2 Si2
SMILES	[Si](C#C[C@@H]1c2ccccc2C(=O)c2c1cc1C(=O)c3ccccc3[C@H](c1c2)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C.[Si](C#C[C@H]1c2ccccc2C(=O)c2c1cc1C(=O)c3ccccc3[C@@H](c1c2)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
Title of publication	Synthesis, crystal structure, and physical properties of 7,14-disubstituted pentacene-5,12-diones containing a methylenequinoid structure.
Authors of publication	Nishida, Jun-Ichi; Fujiwara, Yujiro; Yamashita, Yoshiro
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1813 - 1816
a	14.2666 ± 0.0007 Å
b	11.6671 ± 0.0006 Å
c	23.426 ± 0.0014 Å
α	90°
β	105.495 ± 0.0018°
γ	90°
Cell volume	3757.5 ± 0.4 Å³
Cell temperature	93.1 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	0.0587
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503861.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503861.cif
39149	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503860, 1503861 via cif-deposit CGI script.	1503861.cif