Crystallography Open Database

Information card for entry 1550761

Preview

Coordinates	1550761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H42 B2 N2 S3
Calculated formula	C33 H42 B2 N2 S3
SMILES	S1[B](SSB1c1c(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	8.4766 ± 0.0011 Å
b	13.3667 ± 0.0019 Å
c	14.6143 ± 0.0019 Å
α	75.204 ± 0.004°
β	77.352 ± 0.004°
γ	85.49 ± 0.004°
Cell volume	1561.7 ± 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	0.275
Residual factor for significantly intense reflections	0.2201
Weighted residual factors for significantly intense reflections	0.4397
Weighted residual factors for all reflections included in the refinement	0.4813
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
214197 (current)	2019-03-20	cif/ Adding structures of 1550755, 1550756, 1550757, 1550758, 1550759, 1550760, 1550761 via cif-deposit CGI script.	1550761.cif