Crystallography Open Database

Information card for entry 4026298

Preview

Coordinates	4026298.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	rearranged PDIPA diboron
Formula	C16 H32 B2 K N O5
Calculated formula	C16 H32 B2 K N O5
Title of publication	Structure and Reactivity of a Preactivated sp2-sp3 Diboron Reagent: Catalytic Regioselective Boration of α,β-Unsaturated Conjugated Compounds
Authors of publication	Ming Gao; Steven B. Thorpe; Christian Kleeberg; Carla Slebodnick; Todd B. Marder; Webster L. Santos
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3997 - 4007
a	9.8528 ± 0.0003 Å
b	10.1429 ± 0.0003 Å
c	10.9377 ± 0.0003 Å
α	86.801 ± 0.001°
β	83.17 ± 0.001°
γ	69.752 ± 0.001°
Cell volume	1018.12 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178441 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/62.	4026298.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026298.cif
38650	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026298 via cif-deposit CGI script.	4026298.cif