Crystallography Open Database

Information card for entry 7712430

Preview

Coordinates	7712430.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(CAAI)2BN3
Formula	C40 H62 B N7
Calculated formula	C40 H62 B N7
SMILES	N1(/C(=N/B(/N=C\2N(C(C)(C)CC2(C)C)c2c(cccc2C(C)C)C(C)C)N=N#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	9.5234 ± 0.0001 Å
b	12.2982 ± 0.0001 Å
c	33.6499 ± 0.0002 Å
α	90°
β	96.859 ± 0.001°
γ	90°
Cell volume	3912.89 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	4
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	0.0395
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	7712430.cif