Crystallography Open Database

Information card for entry 4512822

Preview

Coordinates	4512822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 B2 N2 O2
Calculated formula	C31 H32 B2 N2 O2
SMILES	N1c2c3c(NB1CC(=C(c1ccccc1)c1ccccc1)B1OC(C(O1)(C)C)(C)C)cccc3ccc2
Title of publication	Regio- and Chemoselective Diboration of Allenes with Unsymmetrical Diboron: Formation of Vinyl and Allyl Boronic Acid Derivatives
Authors of publication	Guo, Xi; Nelson, Amanda K.; Slebodnick, Carla; Santos, Webster L.
Journal of publication	ACS Catalysis
Year of publication	2015
Pages of publication	2172
a	9.5673 ± 0.0004 Å
b	12.0514 ± 0.0004 Å
c	12.4802 ± 0.0005 Å
α	85.896 ± 0.003°
β	77.575 ± 0.003°
γ	73.572 ± 0.003°
Cell volume	1347.8 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179676 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28.	4512822.cif
133085	2015-03-06	cif/ Adding structures of 4512822 via cif-deposit CGI script.	4512822.cif