Crystallography Open Database

Information card for entry 1551353

Preview

Coordinates	1551353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H67 B4 N4 S4
Calculated formula	C58 H67 B4 N4 S4
SMILES	B1([B](=C2N(CCN2c2c(CC)cccc2CC)c2c(CC)cccc2CC)[B](=C2N(c3c(CC)cccc3CC)CCN2c2c(cccc2CC)CC)B2Sc3c(cccc3)S2)Sc2ccccc2S1
Title of publication	Mild Synthesis of Diboryldiborenes by Diboration of B-B Triple Bonds
Authors of publication	Brueckner, Tobias; Dewhurst, Rian David; Dellermann, Theresa; Müller, Marcel; Braunschweig, Holger
Journal of publication	Chemical Science
Year of publication	2019
a	12.532 ± 0.004 Å
b	18.541 ± 0.005 Å
c	26.605 ± 0.005 Å
α	106.073 ± 0.017°
β	100.06 ± 0.018°
γ	94.42 ± 0.03°
Cell volume	5797 ± 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	0.0703
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1551353.cif
215852	2019-06-12	cif/ Adding structures of 1551349, 1551350, 1551351, 1551352, 1551353 via cif-deposit CGI script.	1551353.cif