Crystallography Open Database

Information card for entry 1505102

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Structure parameters

Formula	C12 H8 N2 S2
Calculated formula	C12 H8 N2 S2
SMILES	s1c(c2ncnc(c2)c2sccc2)ccc1
Title of publication	Preparation, photophysics, and electrochemistry of segmented comonomers consisting of thiophene and pyrimidine units: new monomers for hybrid copolymers.
Authors of publication	Dufresne, Stéphane; Hanan, Garry S.; Skene, W. G.
Journal of publication	The journal of physical chemistry. B
Year of publication	2007
Journal volume	111
Journal issue	39
Pages of publication	11407 - 11418
a	19.194 ± 0.004 Å
b	11.297 ± 0.002 Å
c	10.366 ± 0.002 Å
α	90°
β	95.35 ± 0.03°
γ	90°
Cell volume	2237.9 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505102.cif
176729	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.	1505102.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505102.cif
45342	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505102 via cif-deposit CGI script.	1505102.cif