Crystallography Open Database

Information card for entry 7053893

Preview

Coordinates	7053893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 N4 S
Calculated formula	C26 H17 N4 S
SMILES	C1(c2ccccc2)=NN(c2c(cc3c(c2)sc(c2ccccc2)n3)[N]1)c1ccccc1
Title of publication	Effective exchange coupling in alternating-chains of a π-extended 1,2,4-benzotriazin-4-yl
Authors of publication	Constantinides, Christos P.; Berezin, Andrey A.; Manoli, Maria; Leitus, Gregory M.; Bendikov, Michael; Rawson, Jeremy M.; Koutentis, Panayiotis A.
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	3
Pages of publication	949
a	9.3437 ± 0.0017 Å
b	10.538 ± 0.002 Å
c	11.5632 ± 0.0015 Å
α	105.416 ± 0.015°
β	94.821 ± 0.013°
γ	114.063 ± 0.019°
Cell volume	978 ± 0.4 Å³
Cell temperature	100.05 ± 0.1 K
Ambient diffraction temperature	100 ± 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	0.0708
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180092 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/38.	7053893.cif
105632	2014-03-12	cif/ Adding structures of 7053893 via cif-deposit CGI script.	7053893.cif