Crystallography Open Database

Information card for entry 7027532

Preview

Coordinates	7027532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H40 Br26 N10 Se3
Calculated formula	C14.9736 H39.6824 Br25.9912 N9.9824 Se3
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	10.5396 ± 0.0014 Å
b	17.097 ± 0.003 Å
c	33.115 ± 0.003 Å
α	90°
β	93.671 ± 0.01°
γ	90°
Cell volume	5954.9 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.6875 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179981 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/75.	7027532.cif
95444	2014-01-28	cif/ Adding structures of 7027529, 7027530, 7027531, 7027532 via cif-deposit CGI script.	7027532.cif