Crystallography Open Database

Information card for entry 4000884

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Structure parameters

Formula	C7 H12 N4 S3
Calculated formula	C7 H12 N4 S3
SMILES	CN(C)C1=NC(SS1)=[N+](C)C.C(#N)[S-]
Title of publication	Selective Deposition of Cobalt Sulfide Nanostructured Thin Films from Single-Source Precursors
Authors of publication	Ramasamy, Karthik; Malik, Mohammad A.; Raftery, James; Tuna, Floriana; O’Brien, Paul
Journal of publication	Chemistry of Materials
Year of publication	2010
Journal volume	22
Journal issue	17
Pages of publication	4919
a	10.4094 ± 0.0016 Å
b	5.8636 ± 0.0009 Å
c	18.465 ± 0.003 Å
α	90°
β	99.965 ± 0.003°
γ	90°
Cell volume	1110 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1779
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4000884.cif
178377	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.	4000884.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000884.cif
36548	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4000884, 4000885, 4000886, 4000887, 4000888 via cif-deposit CGI script.	4000884.cif