Crystallography Open Database

Information card for entry 4081850

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Structure parameters

Formula	C18 H30 B N
Calculated formula	C18 H30 B N
SMILES	[BH]12[N](Cc3ccccc13)(CC(C2)(C)C)CCC(C)(C)C
Title of publication	Electrophilic C–H Borylation and Related Reactions of B–H Boron Cations
Authors of publication	Prokofjevs, Aleksandrs; Jermaks, Janis; Borovika, Alina; Kampf, Jeff W.; Vedejs, Edwin
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6701
a	6.0015 ± 0.0002 Å
b	10.1798 ± 0.0002 Å
c	13.9479 ± 0.0003 Å
α	80.093 ± 0.0006°
β	88.3963 ± 0.0006°
γ	85.7197 ± 0.0006°
Cell volume	836.99 ± 0.04 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 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	0.0587
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081850.cif
178707	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/18.	4081850.cif
91782	2013-12-13	cif/ Adding structures of 4081849, 4081850, 4081851 via cif-deposit CGI script.	4081850.cif