Crystallography Open Database

Information card for entry 4133001

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Structure parameters

Formula	C18 H34 B2 N4 Se2
Calculated formula	C18 H34 B2 N4 Se2
SMILES	[B]1([Se][B]([Se]1)(C(C)(C)C)=C1N(C=CN1C)C)(C(C)(C)C)=C1N(C=CN1C)C
Title of publication	A Boradiselenirane and a Boraditellurirane: Isolable Heavy Analogs of Dioxiranes and Dithiiranes.
Authors of publication	Liu, Siyuan; Légaré, Marc-André; Hofmann, Alexander; Braunschweig, Holger
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	36
Pages of publication	11223 - 11226
a	8.085 ± 0.002 Å
b	8.208 ± 0.003 Å
c	9.845 ± 0.003 Å
α	108.77 ± 0.02°
β	100.22 ± 0.02°
γ	108.1 ± 0.02°
Cell volume	559.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1699
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.483
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4133001.cif
242854	2019-11-26	cif/ Adding structures of 4133001 via cif-deposit CGI script.	4133001.cif