Crystallography Open Database

Information card for entry 1550756

Preview

Coordinates	1550756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H42 B2 N2 Se2.96
Calculated formula	C33 H42 B2 N2 Se2.9644
SMILES	[Se]1[Se][B]([Se]B1c1c(c2c(cc(cc2C)C)C)cccc1c1c(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	8.6416 ± 0.0007 Å
b	13.4779 ± 0.0011 Å
c	14.6575 ± 0.0012 Å
α	75.409 ± 0.003°
β	77.096 ± 0.003°
γ	85.54 ± 0.003°
Cell volume	1610 ± 0.2 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	0.0378
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
214197 (current)	2019-03-20	cif/ Adding structures of 1550755, 1550756, 1550757, 1550758, 1550759, 1550760, 1550761 via cif-deposit CGI script.	1550756.cif