Crystallography Open Database

Information card for entry 7712429

Preview

Coordinates	7712429.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(CAAI)BClDur
Formula	C30 H44 B Cl N2
Calculated formula	C30 H44 B Cl N2
SMILES	N(/B(c1c(c(cc(c1C)C)C)C)Cl)=C1\N(C(CC1(C)C)(C)C)c1c(cccc1C(C)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	10.3 ± 0.002 Å
b	16.861 ± 0.003 Å
c	16.843 ± 0.005 Å
α	90°
β	103.065 ± 0.016°
γ	90°
Cell volume	2849.4 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1182
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
281167 (current)	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.	7712429.cif