Crystallography Open Database

Information card for entry 4001066

Preview

Coordinates	4001066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Cd N4 O6 S2
Calculated formula	C16 H18 Cd N4 O6 S2
SMILES	[Cd]1([S]=C(N)N)([S]=C(N)N)([O]=C(O1)c1c(O)cccc1)OC(=O)c1c(O)cccc1
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	18.354 ± 0.002 Å
b	11.8461 ± 0.0015 Å
c	9.7261 ± 0.0013 Å
α	90°
β	104.899 ± 0.002°
γ	90°
Cell volume	2043.6 ± 0.4 Å³
Cell temperature	566 ± 2 K
Ambient diffraction temperature	566 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	0.896
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.	4001066.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001066.cif
38955	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4001066, 4001067, 4001068, 4001069, 4001070 via cif-deposit CGI script.	4001066.cif