Crystallography Open Database

Information card for entry 4132597

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Coordinates	4132597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 Cl Cu Fe N2 O
Calculated formula	C34 H34 Cl Cu Fe N2 O
SMILES	[Cu](Cl)=C1N2[c]34[c]5([Fe]6789%10%113([c]3([c]6([c]7([c]8([c]93C)C)C)C)C)[cH]4[cH]%10[cH]5%11)C(=CC2=CN1c1c(OC)cc(cc1)c1ccccc1)C
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	18.3929 ± 0.0016 Å
b	9.5949 ± 0.0008 Å
c	18.9878 ± 0.0017 Å
α	90°
β	96.359 ± 0.005°
γ	90°
Cell volume	3330.3 ± 0.5 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	249.99 K
Number of distinct elements	7
Space group number	3
Hermann-Mauguin space group symbol	P 1 2 1
Hall space group symbol	P 2y
Residual factor for all reflections	0.134
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.2034
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
242543 (current)	2019-11-26	cif/ Adding structures of 4132597 via cif-deposit CGI script.	4132597.cif