Crystallography Open Database

Information card for entry 7011345

Preview

Coordinates	7011345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C Cl N2 S2
Calculated formula	C Cl N2 S2
SMILES	S1S[N]C(=N1)Cl
Title of publication	Concomitant polymorphs: structural studies on the trimorphic dithiadiazolyl radical, ClCNSSN
Authors of publication	Bond, Andrew D.; Haynes, Delia A.; Pask, Christopher M.; Rawson, Jeremy M.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	12
Pages of publication	2522
a	9.0394 ± 0.0004 Å
b	9.7477 ± 0.0004 Å
c	10.1784 ± 0.0005 Å
α	90°
β	90.554 ± 0.002°
γ	90°
Cell volume	896.81 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0311
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7011345.cif
179817	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/13.	7011345.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011345.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011345.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011345.cif