Crystallography Open Database

Information card for entry 4110850

Preview

Coordinates	4110850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H60 B Cu N2 O3
Calculated formula	C43 H60 B Cu N2 O3
SMILES	[Cu](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(OB1OC(C)(C)C(O1)(C)C)c1c(cc(cc1C)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	11.8285 ± 0.0013 Å
b	20.61 ± 0.002 Å
c	17.6358 ± 0.0018 Å
α	90°
β	101.158 ± 0.004°
γ	90°
Cell volume	4218.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	4110850.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110850.cif
59702	2012-06-13	cif/ Adding structures of 4110850 via cif-deposit CGI script.	4110850.cif