Crystallography Open Database

Information card for entry 4112112

Preview

Coordinates	4112112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H56 B Cu N2 O3
Calculated formula	C40 H56 B Cu N2 O3
SMILES	[Cu](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)OB1OC(C)(C)C(O1)(C)C.c1(ccccc1)C
Title of publication	Efficient Homogeneous Catalysis in the Reduction of CO2 to CO
Authors of publication	David S. Laitar; Peter Müller; Joseph P. Sadighi
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17196 - 17197
a	10.5264 ± 0.0019 Å
b	14.999 ± 0.003 Å
c	25.09 ± 0.004 Å
α	90°
β	90.035 ± 0.005°
γ	90°
Cell volume	3961.3 ± 1.2 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	0.0552
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
178892 (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 4/11/21.	4112112.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112112.cif
63733	2012-08-06	cif/ Adding structures of 4112112 via cif-deposit CGI script.	4112112.cif