Crystallography Open Database

Information card for entry 2229937

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Structure parameters

Common name	<i>cis</i>-Bis[<i>N</i>'-(4-bromobenzoyl)-<i>N</i>,<i>N</i>- dimethylthioureato-κ^2^<i>O</i>,<i>S</i>]copper(II)
Chemical name	<i>cis</i>-Bis(<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-4-bromobenzoylthioureato)copper(II)
Formula	C20 H20 Br2 Cu N4 O2 S2
Calculated formula	C20 H20 Br2 Cu N4 O2 S2
SMILES	[Cu]12([S]=C(N=C(O1)c1ccc(Br)cc1)N(C)C)[S]=C(N=C(O2)c1ccc(Br)cc1)N(C)C
Title of publication	<i>cis</i>-Bis[<i>N</i>'-(4-bromobenzoyl)-<i>N</i>,<i>N</i>-dimethylthioureato-κ^2^<i>O</i>,<i>S</i>]copper(II)
Authors of publication	Binzet, Gün; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	5
Pages of publication	m648 - m649
a	9.178 ± 0.0011 Å
b	11.0028 ± 0.0013 Å
c	23.241 ± 0.003 Å
α	94.857 ± 0.002°
β	96.144 ± 0.003°
γ	95.095 ± 0.002°
Cell volume	2313.7 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
181220 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99.	2229937.cif 2229937.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2229937.cif 2229937.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229937.cif 2229937.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.	2229937.cif 2229937.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229937.cif 2229937.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2229937.cif 2229937.hkl
19992	2011-06-03	../uploads/cif-deposit/cod/cif Adding structures of 2229937 via cif-deposit CGI script.	2229937.cif