Crystallography Open Database

Information card for entry 1507021

Preview

Coordinates	1507021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 S2 Si2
Calculated formula	C44 H52 S2 Si2
SMILES	[Si](C#Cc1c2cc3cc4ccsc4cc3cc2c(c2cc3ccsc3cc12)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
Title of publication	Stable, crystalline acenedithiophenes with up to seven linearly fused rings.
Authors of publication	Payne, Marcia M.; Odom, Susan A.; Parkin, Sean R.; Anthony, John E.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	19
Pages of publication	3325 - 3328
a	8.6921 ± 0.0002 Å
b	17.7256 ± 0.0004 Å
c	13.3778 ± 0.0003 Å
α	90°
β	100.094 ± 0.001°
γ	90°
Cell volume	2029.25 ± 0.08 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1507021.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507021.cif
51615	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507018, 1507019, 1507020, 1507021 via cif-deposit CGI script.	1507021.cif