Crystallography Open Database

Information card for entry 4134522

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Structure parameters

Formula	C29 H31 B N4
Calculated formula	C29 H31 B N4
SMILES	[BH2](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C1C(=CCC(=C1)C#N)C#N
Title of publication	1,4-Hydroboration Reactions of Electron-Poor Aromatic Rings by N-Heterocyclic Carbene Boranes.
Authors of publication	Dai, Wen; Geib, Steven J.; Curran, Dennis P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	10.3229 ± 0.0003 Å
b	10.4949 ± 0.0003 Å
c	12.5496 ± 0.0003 Å
α	103.081 ± 0.0013°
β	93.1613 ± 0.0013°
γ	99.9907 ± 0.0011°
Cell volume	1297.9 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1575
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	2.078
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134522.cif
249656	2020-03-25	cif/ Adding structures of 4134522 via cif-deposit CGI script.	4134522.cif