Crystallography Open Database

Information card for entry 2311498

Preview

Coordinates	2311498.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-(Dimethylamino)pyridine‒4-methoxyphenylborane (1/1)
Formula	C14 H19 B N2 O
Calculated formula	C14 H19 B N2 O
SMILES	[BH2]([n]1ccc(N(C)C)cc1)c1ccc(OC)cc1
Title of publication	Crystal structure and Hirshfield analysis of the 4-(di-methyl-amino)-pyridine adduct of 4-meth-oxy-phenyl-borane.
Authors of publication	Shooter, Jesse; Allen, Caleb J.; Tinsley, Colby W. K.; Zakharov, Lev N.; Abbey, Eric R.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1747 - 1750
a	12.3538 ± 0.0006 Å
b	18.7727 ± 0.001 Å
c	23.4056 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5428.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
245933 (current)	2019-12-25	cif/ Adding structures of 2311498 via cif-deposit CGI script.	2311498.cif