Crystallography Open Database

Information card for entry 4029945

Preview

Coordinates	4029945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 O6 S2
Calculated formula	C22 H30 O6 S2
SMILES	c12c(OCCCCCC)c3C=CS(=O)(=O)c3c(c2C=CS1(=O)=O)OCCCCCC
Title of publication	Synthesis and Electronic Properties of Oxidized Benzo[1,2-b:4,5-b']dithiophenes.
Authors of publication	Pappenfus, Ted M.; Seidenkranz, Daniel T.; Lovander, Matthew D.; Beck, Travis L.; Karels, Brandon J.; Ogawa, Katsu; Janzen, Daron E.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	19
Pages of publication	9408 - 9412
a	5.7152 ± 0.0009 Å
b	10.2166 ± 0.0016 Å
c	11.0264 ± 0.0017 Å
α	63.897 ± 0.005°
β	84.349 ± 0.006°
γ	77.26 ± 0.005°
Cell volume	563.93 ± 0.15 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178478 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/99.	4029945.cif
124825	2014-10-06	cif/ Updating files of 4029945, 4029946, 4029947 Original log message: Adding full bibliography for 4029945--4029947.cif.	4029945.cif
124073	2014-09-20	cif/ Adding structures of 4029945 via cif-deposit CGI script.	4029945.cif