Crystallography Open Database

Information card for entry 7712434

Preview

Coordinates	7712434.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(CAAI)2BBr
Formula	C40 H62 B Br N4
Calculated formula	C40 H62 B Br N4
SMILES	B(Br)(/N=C1/N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)/N=C\1N(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	9.5597 ± 0.0001 Å
b	9.6035 ± 0.0001 Å
c	21.5694 ± 0.0001 Å
α	90°
β	94.28 ± 0.001°
γ	90°
Cell volume	1974.69 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0229
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7712434.cif