Crystallography Open Database

Information card for entry 7226267

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Structure parameters

Formula	C14 H48 N2 Na2 O10 S4
Calculated formula	C14 H48 N2 Na2 O10 S4
SMILES	C(=S)(N(C(C)C)C(C)C)[S-].[Na]1([OH2])([OH2])([OH2])([OH2])[OH2][Na]([OH2])([OH2])([OH2])([OH2])[OH2]1.C(=S)(N(C(C)C)C(C)C)[S-]
Title of publication	Intramolecular H⋯S interactions in metal di-(isopropyl)dithiocarbamate complexes
Authors of publication	Angeloski, Alexander; Hook, James M.; Bhadbhade, Mohan; Baker, Anthony T.; McDonagh, Andrew M.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	37
Pages of publication	7070
a	5.9472 ± 0.0011 Å
b	7.7189 ± 0.0016 Å
c	17.425 ± 0.003 Å
α	92.183 ± 0.008°
β	95.095 ± 0.008°
γ	106.851 ± 0.008°
Cell volume	760.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.01 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	0.0451
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226267.cif
187048	2016-10-08	cif/ Updating files of 7226267 Original log message: Adding full bibliography for 7226267.cif.	7226267.cif
185849	2016-08-17	cif/ Adding structures of 7226267 via cif-deposit CGI script.	7226267.cif