Crystallography Open Database

Information card for entry 4028131

Preview

Coordinates	4028131.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,7-dibutyl-1,6-bis(4-methoxyphenyl)naphtho[1,2-b:5,6-b']dithiophene
Formula	C36 H36 O2 S2
Calculated formula	C36 H36 O2 S2
SMILES	s1c2c(ccc3c2ccc2c3sc(c2c2ccc(OC)cc2)CCCC)c(c1CCCC)c1ccc(OC)cc1
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	10.689 ± 0.001 Å
b	14.404 ± 0.001 Å
c	19.076 ± 0.001 Å
α	98.344 ± 0.003°
β	90.87 ± 0.003°
γ	91.061 ± 0.003°
Cell volume	2905 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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 all reflections	0.0757
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4028131.cif
152088	2015-07-15	cif/4 Fixing some Z values and formulae	4028131.cif
94182	2014-01-21	cif/ Adding structures of 4028131 via cif-deposit CGI script.	4028131.cif