Crystallography Open Database

Information card for entry 7712427

Preview

Coordinates	7712427.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(CAAI)B(NMe2)BClNMe2
Formula	C24 H43 B2 Cl N4
Calculated formula	C24 H43 B2 Cl N4
SMILES	c1(c(cccc1C(C)C)C(C)C)N1C(=N\B(N(C)C)B(Cl)N(C)C)\C(CC1(C)C)(C)C
Title of publication	Cyclic Alkyl(amino)iminates (CAAIs) as Strong 2σ,4π-Electron Donor Ligands for the Stabilisation of Boranes and Diboranes(4): A Synthetic and Computational Study
Authors of publication	Huynh, Silvia; Arrowsmith, Merle; Meier, Lukas; Dietz, Maximilian; Härterich, Marcel; Michel, Maximilian; Gärtner, Annalena; Braunschweig, Holger
Journal of publication	Dalton Transactions
Year of publication	2023
a	10.834 ± 0.003 Å
b	16.64 ± 0.005 Å
c	16.947 ± 0.006 Å
α	65.006 ± 0.008°
β	89.81 ± 0.008°
γ	78.779 ± 0.012°
Cell volume	2705.4 ± 1.5 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	0.0536
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
297289 (current)	2025-01-11	cif/7: Updating Z values and formulae	7712427.cif
281167	2023-02-28	cif/ Adding structures of 7712422, 7712423, 7712424, 7712425, 7712426, 7712427, 7712428, 7712429, 7712430, 7712431, 7712432, 7712433, 7712434, 7712435 via cif-deposit CGI script.	7712427.cif