Crystallography Open Database

Information card for entry 7037381

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Structure parameters

Chemical name	2,4,6-tris(tert-butyl)-1,7-dichlorido-2,4,6-triazy-1,3,5,7-triseleny-[7]catena
Formula	C12 H27 Cl2 N3 Se4
Calculated formula	C12 H27 Cl2 N3 Se4
SMILES	[Se](Cl)N([Se]N([Se]N([Se]Cl)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	The role of imidoselenium(ii) chlorides in the formation of cyclic selenium imides via cyclocondensation.
Authors of publication	Karhu, Aino J.; Pakkanen, Olli J.; Rautiainen, J. Mikko; Oilunkaniemi, Raija; Chivers, Tristram; Laitinen, Risto S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	14
Pages of publication	6210 - 6221
a	12.39 ± 0.003 Å
b	10.575 ± 0.002 Å
c	16.502 ± 0.003 Å
α	90°
β	106.96 ± 0.03°
γ	90°
Cell volume	2068.1 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0524
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301849 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure.	7037381.cif
181711	2016-04-05	cif/ Updating files of 7037381, 7037382, 7037383 Original log message: Adding full bibliography for 7037381--7037383.cif.	7037381.cif
170493	2015-11-24	cif/ Adding structures of 7037381, 7037382, 7037383 via cif-deposit CGI script.	7037381.cif