Crystallography Open Database

Information card for entry 7027531

Preview

Coordinates	7027531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16.5 H15 Br4 Cl N2 S2 Se2
Calculated formula	C16.5 H15 Br4 Cl N2 S2 Se2
Title of publication	Reaction of dimethylselenourea and selenourea with dibromine to produce selenourea‒dibromine, the ‘T’-shaped 1:1 molecular adduct N,N-dimethyl-2-selenourea‒dibromine, its solvent of crystallisation-containing analogue and the unusual ionic compound 5[(H2N)(Me2N)CBr]+[SeBr6]2−[Se2Br9]−2[Br3]−. A low temperature crystallographic reinvestigation of N-methylbenzothiazole-2-selone‒dibromine
Authors of publication	Boyle, Philip D.; Cross, Wendy I.; Godfrey, Stephen M.; McAuliffe, Charles A.; Pritchard, Robin G.; Teat, Simon J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	16
Pages of publication	2845
a	12.265 ± 0.003 Å
b	13.625 ± 0.003 Å
c	14.222 ± 0.002 Å
α	90°
β	90.73 ± 0.03°
γ	90°
Cell volume	2376.5 ± 0.9 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	7
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	0.2352
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027531.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7027531.cif
95444	2014-01-28	cif/ Adding structures of 7027529, 7027530, 7027531, 7027532 via cif-deposit CGI script.	7027531.cif