Crystallography Open Database

Information card for entry 4132596

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Coordinates	4132596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H48 Cl7 Cu Fe N2 O2
Calculated formula	C57 H48 Cl7 Cu Fe N2 O2
SMILES	[Cu](Cl)=C1N(C=C2N1[c]13[c]4([Fe]56789%101([c]1([C]8([c]7([c]6([c]51c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[cH]4[cH]9[cH]3%10)C(=C2)C)c1c(OC)cccc1OC.ClCCl.ClCCl.ClCCl
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	15.6465 ± 0.0004 Å
b	16.924 ± 0.0004 Å
c	19.6011 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5190.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.04 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	0.0574
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
242542 (current)	2019-11-26	cif/ Adding structures of 4132596 via cif-deposit CGI script.	4132596.cif