Crystallography Open Database

Information card for entry 1559404

Preview

Coordinates	1559404.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[C6H5(CH3)3N][(SeCN)2Br]
Formula	C11 H14 Br N3 Se2
Calculated formula	C11 Br N3 Se2
SMILES	[Se]([Se]C#N)C#N.[Br-].[N+](C)(C)(C)c1ccccc1
Title of publication	Reactions between Selenocyanate and Bromine. Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of Dibromoselenocyanate, [C6H5(CH3)3N][SeCNBr2], and Bromodiselenocyanate, [C6H5(CH3)3N][(SeCN)2Br]
Authors of publication	Hauge, Sverre; Maroy, Kjartan
Journal of publication	Acta Chemica Scandinavica
Year of publication	1992
Journal volume	46
Pages of publication	1166 - 1169
a	6.795 ± 0.001 Å
b	10.212 ± 0.001 Å
c	21.521 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1493.4 ± 0.3 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P 21 n b
Hall space group symbol	P -2bc 2a
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.047
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation probe	x-ray
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
258577 (current)	2020-10-23	cif/ Adding structures of 1559404 via cif-deposit CGI script.	1559404.cif