Crystallography Open Database

Information card for entry 4028127

Preview

Coordinates	4028127.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,9-dibutyl-3,8-dichloronaphtho[1,2-b:8,7-b']dithiophene
Formula	C22 H22 Cl2 S2
Calculated formula	C22 H22 Cl2 S2
SMILES	s1c2c3c4sc(c(Cl)c4ccc3ccc2c(Cl)c1CCCC)CCCC
Title of publication	Regioselective Electrophilic Access to Naphtho[1,2-b:8,7-b']- and -[1,2-b:5,6-b']dithiophenes
Authors of publication	Caterina Viglianisi; Lucia Becucci; Cristina Faggi; Sara Piantini; Piero Procacci; Stefano Menichetti
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3496 - 3502
a	22.857 ± 0.001 Å
b	7.33 ± 0.001 Å
c	23.337 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3909.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.1963
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178460 (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 4/02/81.	4028127.cif
94178	2014-01-21	cif/ Adding structures of 4028127 via cif-deposit CGI script.	4028127.cif