Crystallography Open Database

Information card for entry 4342962

Preview

Coordinates	4342962.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl tetraselenium tetraimide
Formula	C4 H12 N4 Se4
Calculated formula	C4 H12 N4 Se4
SMILES	[Se]1N([Se]N([Se]N([Se]N1C)C)C)C
Title of publication	Experimental and Computational (77)Se NMR Investigations of the Cyclic Eight-Membered Selenium Imides 1,3,5,7-Se4(NR)4 (R = Me, (t)Bu) and 1,5-Se6(NMe)2.
Authors of publication	Karhu, Aino J.; Pakkanen, Olli J.; Rautiainen, J. Mikko; Oilunkaniemi, Raija; Chivers, Tristram; Laitinen, Risto S.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	10
Pages of publication	4990 - 4997
a	6.372 ± 0.005 Å
b	12.724 ± 0.005 Å
c	14.478 ± 0.005 Å
α	90°
β	93.131 ± 0.005°
γ	90°
Cell volume	1172.1 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0799
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1765
Weighted residual factors for all reflections included in the refinement	0.1886
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
138119 (current)	2015-06-05	cif/ Updating files of 4342961, 4342962 Original log message: Adding full bibliography for 4342961--4342962.cif.	4342962.cif
136750	2015-05-18	cif/ Adding structures of 4342962 via cif-deposit CGI script.	4342962.cif