Crystallography Open Database

Information card for entry 7208436

7208435 << 7208436 >> 7208437

Preview

Coordinates	7208436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 Br2 I N4 S
Calculated formula	C12 H9 Br2 I N3.998 S0.986
Title of publication	Cationic and anionic 1D chains based on NH+⋯N charge-assisted hydrogen bonds in bipyridyl derivatives and polyiodides
Authors of publication	Aragoni, M. Carla; Arca, Massimiliano; Caltagirone, Claudia; Castellano, Carlo; Demartin, Francesco; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Montis, Riccardo; Pintus, Anna
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	18
Pages of publication	5809
a	11.773 ± 0.002 Å
b	8.06 ± 0.001 Å
c	18.058 ± 0.003 Å
α	90°
β	108.44 ± 0.01°
γ	90°
Cell volume	1625.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	0.841
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
180415 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/84.	7208436.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208436.cif
66462	2012-09-11	cif/ Adding structures of 7208434, 7208435, 7208436, 7208437, 7208438, 7208439 via cif-deposit CGI script.	7208436.cif