Crystallography Open Database

Information card for entry 7127889

Preview

Coordinates	7127889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 B2 Co4 N2 O12
Calculated formula	C22 H18 B2 Co4 N2 O12
SMILES	[Co]12([Co]3(C#[O])(C#[O])(C#[O])[C]1(C)=[C]23B(N(C)C)B(N(C)C)[C]12[Co]3([Co]1(C#[O])(C#[O])(C#[O])[C]=23C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Dialkynyldiboranes(4) and the selectable reactivity of their C-H, C[triple bond, length as m-dash]C and B-B bonds.
Authors of publication	Schorr, Fabian; Fantuzzi, Felipe; Dewhurst, Rian D.; Braunschweig, Holger
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	21
Pages of publication	2645 - 2648
a	15.6359 ± 0.0006 Å
b	11.9136 ± 0.0005 Å
c	16.381 ± 0.0006 Å
α	90°
β	102.757 ± 0.002°
γ	90°
Cell volume	2976.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
263662 (current)	2021-04-05	cif/ Updating files of 7127882, 7127883, 7127884, 7127885, 7127886, 7127887, 7127888, 7127889 Original log message: Adding full bibliography for 7127882--7127889.cif.	7127889.cif
261361	2021-02-02	cif/ Adding structures of 7127882, 7127883, 7127884, 7127885, 7127886, 7127887, 7127888, 7127889 via cif-deposit CGI script.	7127889.cif