Crystallography Open Database

Information card for entry 4132598

Preview

Coordinates	4132598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Cl Cu Fe N2 O2
Calculated formula	C29 H32 Cl Cu Fe N2 O2
SMILES	[Cu](Cl)=C1N2[c]34[Fe]56789%10%11([c]%12([c]6(C)[c]%10(C)[c]8([c]9%12C)C)C)[cH]([cH]5[c]37C(=CC2=CN1c1c(OC)cccc1OC)C)[cH]4%11
Title of publication	Enantioselective Synthesis of α-Amidoboronates Catalyzed by Planar-Chiral NHC-Cu(I) Complexes.
Authors of publication	Schwamb, C. Benjamin; Fitzpatrick, Keegan P.; Brueckner, Alexander C.; Richardson, H. Camille; Cheong, Paul H.-Y.; Scheidt, Karl A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	34
Pages of publication	10644 - 10648
a	11.4799 ± 0.001 Å
b	15.0428 ± 0.0013 Å
c	15.3127 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2644.3 ± 0.4 Å³
Cell temperature	99.98 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242544 (current)	2019-11-26	cif/ Adding structures of 4132598 via cif-deposit CGI script.	4132598.cif