Crystallography Open Database

Information card for entry 1550757

Preview

Structure parameters

Formula	C33 H42 B2 N2 Se2
Calculated formula	C33 H42 B2 N2 Se2
SMILES	[Se]1[B]([Se]B1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C(C)(C)C)=C1N(C=CN1C)C
Title of publication	Synthesis of Unsymmetrical B2E2 and B2E3 Heterocycles by Borylene Insertion into Boradichalcogeniranes
Authors of publication	Liu, Siyuan; Légaré, Marc-André; Hofmann, Alexander; Rempel, Anna; Hagspiel, Stephan; Braunschweig, Holger
Journal of publication	Chemical Science
Year of publication	2019
a	12.9542 ± 0.0007 Å
b	12.1291 ± 0.0007 Å
c	20.4231 ± 0.001 Å
α	90°
β	90.59 ± 0.002°
γ	90°
Cell volume	3208.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0792
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550757.cif
214197	2019-03-20	cif/ Adding structures of 1550755, 1550756, 1550757, 1550758, 1550759, 1550760, 1550761 via cif-deposit CGI script.	1550757.cif