Crystallography Open Database

Information card for entry 4110849

Preview

Coordinates	4110849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 B2 O5
Calculated formula	C22 H36 B2 O5
SMILES	B1(C(c2c(cc(cc2C)C)C)OB2OC(C(C)(C)O2)(C)C)OC(C(C)(C)O1)(C)C
Title of publication	Catalytic Diboration of Aldehydes via Insertion into the Copper-Boron Bond
Authors of publication	David S. Laitar; Emily Y. Tsui; Joseph P. Sadighi
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	11036 - 11037
a	16.6596 ± 0.0005 Å
b	13.408 ± 0.0006 Å
c	20.9886 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4688.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0696
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1655
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
178879 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/08.	4110849.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110849.cif
59701	2012-06-13	cif/ Adding structures of 4110849 via cif-deposit CGI script.	4110849.cif