Crystallography Open Database

Information card for entry 4001068

Preview

Coordinates	4001068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 Cd N8 O6 S2
Calculated formula	C14 H22 Cd N8 O6 S2
SMILES	NNC(=[S][Cd]12([S]=C(NN)N)(OC(=O)c3n2cccc3)OC(=O)c2n1cccc2)N.O.O
Title of publication	Molecular Precursors for CdS Nanoparticles: Synthesis and Characterization of Carboxylate−Thiourea or −Thiosemicarbazide Cadmium Complexes and Their Decomposition
Authors of publication	Mandal, Trinanjana; Stavila, Vitalie; Rusakova, Irene; Ghosh, Saunab; Whitmire, Kenton H.
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	23
Pages of publication	5617
a	19.039 ± 0.004 Å
b	8.933 ± 0.0018 Å
c	13.876 ± 0.003 Å
α	90°
β	111.37 ± 0.03°
γ	90°
Cell volume	2197.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	0.595
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001068.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001068.cif
38955	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4001066, 4001067, 4001068, 4001069, 4001070 via cif-deposit CGI script.	4001068.cif