Crystallography Open Database

Information card for entry 4001069

Preview

Coordinates	4001069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 Cd N5 O4 S2
Calculated formula	C9 H11 Cd N5 O4 S2
SMILES	NC(=[S][Cd]12([S]=C(N)N)OC(=O)c3n2c(C(=O)O1)ccc3)N
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	9.2018 ± 0.0009 Å
b	9.991 ± 0.001 Å
c	15.9863 ± 0.0015 Å
α	80.069 ± 0.002°
β	82.155 ± 0.002°
γ	88.526 ± 0.002°
Cell volume	1434.1 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0809
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	0.422
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.	4001069.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001069.cif
38955	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4001066, 4001067, 4001068, 4001069, 4001070 via cif-deposit CGI script.	4001069.cif