Crystallography Open Database

Information card for entry 7712435

Preview

Coordinates	7712435.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(CAAI)BBrPh
Formula	C26 H36 B Br N2
Calculated formula	C26 H36 B Br N2
SMILES	B(Br)(N=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1
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	9.3778 ± 0.0003 Å
b	13.0392 ± 0.0003 Å
c	20.8478 ± 0.0006 Å
α	86.673 ± 0.002°
β	85.097 ± 0.002°
γ	75.815 ± 0.002°
Cell volume	2460.66 ± 0.12 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	0.0884
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.2353
Weighted residual factors for all reflections included in the refinement	0.2428
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~2,3~
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.	7712435.cif