Crystallography Open Database

Information card for entry 4025176

Preview

Coordinates	4025176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 N2 O6 P2 S2
Calculated formula	C18 H24 N2 O6 P2 S2
SMILES	C(c1nc2c(s1)cc1c(c2)sc(CP(=O)(OCC)OCC)n1)P(=O)(OCC)OCC
Title of publication	Facile Synthesis of 2,6-Disubstituted Benzobisthiazoles: Functional Monomers for the Design of Organic Semiconductors
Authors of publication	Jared F. Mike; Jeremy J. Inteman; Arkady Ellern; Malika Jeffries-EL
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	495 - 497
a	7.9438 ± 0.0006 Å
b	8.8059 ± 0.0012 Å
c	9.4063 ± 0.0007 Å
α	101.693 ± 0.001°
β	112.534 ± 0.001°
γ	103.475 ± 0.001°
Cell volume	558.93 ± 0.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178430 (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 4/02/51.	4025176.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025176.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025176.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4025176.cif
10948	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025176 via cif-deposit CGI script.	4025176.cif