Crystallography Open Database

Information card for entry 2230505

Preview

Coordinates	2230505.cif
Structure factors	2230505.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Iodido{4-phenyl-1-[1-(1,3-thiazol-2-yl- κ<i>N</i>)ethylidene]thiosemicarbazidato-κ^2^<i>N</i>',<i>S</i>}{4- phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide- κ<i>S</i>}mercury(II)
Formula	C24 H23 Hg I N8 S4
Calculated formula	C24 H23 Hg I N8 S4
SMILES	[Hg]12(I)(SC(=N[N]2=C(c2scc[n]12)C)Nc1ccccc1)[S]=C(N/N=C(c1sccn1)/C)Nc1ccccc1
Title of publication	Iodido{4-phenyl-1-[1-(1,3-thiazol-2-yl-κ<i>N</i>)ethylidene]thiosemicarbazidato-κ^2^<i>N</i>',<i>S</i>}{4-phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide-κ<i>S</i>}mercury(II)
Authors of publication	Dasary, Samuel S. R.; Arumugam, Sri Ranjini; Yu, Hongtao; Venkatraman, Ramaiyer; Fronczek, Frank R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	6
Pages of publication	m816 - m817
a	8.694 ± 0.002 Å
b	10.119 ± 0.002 Å
c	16.801 ± 0.004 Å
α	76.67 ± 0.013°
β	79.448 ± 0.012°
γ	77.19 ± 0.013°
Cell volume	1388.8 ± 0.5 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 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	0.073
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181227 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/05.	2230505.cif 2230505.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2230505.cif 2230505.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230505.cif 2230505.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2230505.cif 2230505.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230505.cif 2230505.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2230505.cif 2230505.hkl
22498	2011-07-04	../uploads/cif-deposit/cod/cif Adding structures of 2230505 via cif-deposit CGI script.	2230505.cif