Crystallography Open Database

Information card for entry 7019106

7019105 << 7019106 >> 7019107

Preview

Coordinates	7019106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 N3 S2
Calculated formula	C9 H11 N3 S2
SMILES	c1cccc(C(=N\NC(=S)SC)\C)n1
Title of publication	Heterocyclic dithiocarbazate iron chelators: Fe coordination chemistry and biological activity.
Authors of publication	Basha, Maram T.; Chartres, Jy D.; Pantarat, Namfon; Akbar Ali, Mohammad; Mirza, Aminul Huq; Kalinowski, Danuta S.; Richardson, Des R.; Bernhardt, Paul V.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	21
Pages of publication	6536 - 6548
a	5.8633 ± 0.0005 Å
b	8.1483 ± 0.001 Å
c	11.7569 ± 0.0015 Å
α	81.909 ± 0.01°
β	79.334 ± 0.009°
γ	84.497 ± 0.008°
Cell volume	545.09 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0999
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	0.826
Diffraction radiation probe	x-ray
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
179895 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/91.	7019106.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019106.cif
60440	2012-06-14	cif/ Adding structures of 7019106, 7019107, 7019108, 7019109 via cif-deposit CGI script.	7019106.cif