Crystallography Open Database

Information card for entry 7151501

Preview

Coordinates	7151501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H11 Br N4 S
Calculated formula	C6 H11 Br N4 S
SMILES	[Br-].C1N(C2=[NH+]CCN2)C(=S)NC1
Title of publication	Reappraising the formation of Jaff�'s base: studies of the treatment of imidazolidine-2-thione with mild oxidising agents
Authors of publication	Thanyasirikul, Yupa; Pakawatchai, Chaveng; Cole, Marcus L.; Junk, Peter C.; Skelton, Brian W.; White, Allan H.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2003
Journal volume	1
Journal issue	18
Pages of publication	3217
a	15.295 ± 0.003 Å
b	6.895 ± 0.007 Å
c	9.063 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	955.8 ± 1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.033
Weighted residual factors for all reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.049
Goodness-of-fit parameter for all reflections	1.115
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7151501.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151501.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151501.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7151501.cif