Crystallography Open Database

Information card for entry 1551350

Preview

Coordinates	1551350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H68 B4 N4 O4
Calculated formula	C58 H68 B4 N4 O4
SMILES	B1(Oc2c(O1)cccc2)[B]([B](B1Oc2c(O1)cccc2)=C1N(c2c(CC)cccc2CC)CCN1c1c(cccc1CC)CC)=C1N(c2c(CC)cccc2CC)CCN1c1c(cccc1CC)CC
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	10.919 ± 0.0004 Å
b	11.0985 ± 0.0004 Å
c	12.1024 ± 0.0005 Å
α	73.53 ± 0.001°
β	80.59 ± 0.001°
γ	64.832 ± 0.001°
Cell volume	1271.37 ± 0.08 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	0.0987
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
215852 (current)	2019-06-12	cif/ Adding structures of 1551349, 1551350, 1551351, 1551352, 1551353 via cif-deposit CGI script.	1551350.cif