Crystallography Open Database

Information card for entry 4133003

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Structure parameters

Formula	C18 H34 B2 N4 S2
Calculated formula	C18 H34 B2 N4 S2
SMILES	[B]1(S[B](S1)(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	8.0243 ± 0.002 Å
b	8.053 ± 0.003 Å
c	9.721 ± 0.004 Å
α	105.103 ± 0.009°
β	104.95 ± 0.02°
γ	106.457 ± 0.018°
Cell volume	543 ± 0.4 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	0.0431
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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.	4133003.cif
242856	2019-11-26	cif/ Adding structures of 4133003 via cif-deposit CGI script.	4133003.cif