Crystallography Open Database

Information card for entry 2241393

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Structure parameters

Chemical name	Bis[μ-<i>S</i>-hexyl 3-(2-oxidobenzylidene)dithiocarbazato-κ^4^<i>O</i>,<i>N</i>^3^,<i>S</i>:<i>O</i>]dicopper(II)
Formula	C28 H36 Cu2 N4 O2 S4
Calculated formula	C28 H36 Cu2 N4 O2 S4
SMILES	[Cu]123[N](N=C(S2)SCCCCCC)=Cc2c([O]3[Cu]34[N](N=C(S3)SCCCCCC)=Cc3c([O]14)cccc3)cccc2
Title of publication	Crystal structure of bis[μ-<i>S</i>-hexyl 3-(2-oxidobenzylidene)dithiocarbazato-κ^4^<i>O</i>,<i>N</i>^3^,<i>S</i>:<i>O</i>]dicopper(II)
Authors of publication	Begum, M. S.; Howlader, M. B. H.; Sheikh, M. C.; Miyatake, R.; Zangrando, E.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	m249 - m250
a	7.2792 ± 0.0004 Å
b	37.7252 ± 0.0016 Å
c	11.3443 ± 0.0005 Å
α	90°
β	94.701 ± 0.002°
γ	90°
Cell volume	3104.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0274
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0663
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181914 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13.	2241393.cif 2241393.hkl
171475	2015-12-13	cif/ hkl/ Adding structures of 2241393 via cif-deposit CGI script.	2241393.cif 2241393.hkl