Crystallography Open Database

Information card for entry 7054304

Preview

Coordinates	7054304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 Cl2 Cu2 N4 S4
Calculated formula	C14 H20 Cl2 Cu2 N4 S4
SMILES	[Cu]12([S]=C(SC)n3[n]1c(cc3C)C)[S]=C(SC)n1[n]2c(cc1C)C.[Cu](Cl)[Cl-]
Title of publication	Precursor-driven selective synthesis of hexagonal chalcocite (Cu2S) nanocrystals: structural, optical, electrical and photocatalytic properties
Authors of publication	Mondal, Gopinath; Bera, Pradip; Santra, Ananyakumari; Jana, Sumanta; Mandal, Tarak Nath; Mondal, Anup; Seok, Sang Il; Bera, Pulakesh
Journal of publication	New J. Chem.
Year of publication	2014
Journal volume	38
Journal issue	10
Pages of publication	4774
a	10.5271 ± 0.0009 Å
b	10.7784 ± 0.0009 Å
c	10.9396 ± 0.0009 Å
α	68.855 ± 0.004°
β	65.795 ± 0.004°
γ	78.787 ± 0.005°
Cell volume	1054.33 ± 0.16 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0599
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180097 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/43.	7054304.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7054304.cif
124871	2014-10-06	cif/ Updating files of 7054304 Original log message: Adding full bibliography for 7054304.cif.	7054304.cif
119819	2014-07-09	cif/ Adding structures of 7054304 via cif-deposit CGI script.	7054304.cif