Crystallography Open Database

Information card for entry 4130365

Preview

Coordinates	4130365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.5 H39.5 Cl1.5 F6 Ir N6 O5
Calculated formula	C46.5 H39.5 Cl1.5 F6 Ir N6 O5
Title of publication	Metal-Templated Design: Enantioselective Hydrogen-Bond-Driven Catalysis Requiring Only Parts-per-Million Catalyst Loading.
Authors of publication	Xu, Weici; Arieno, Marcus; Löw, Henrik; Huang, Kaifang; Xie, Xiulan; Cruchter, Thomas; Ma, Qiao; Xi, Jianwei; Huang, Biao; Wiest, Olaf; Gong, Lei; Meggers, Eric
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	28
Pages of publication	8774 - 8780
a	42.9399 ± 0.0015 Å
b	12.8337 ± 0.0005 Å
c	18.6967 ± 0.0007 Å
α	90°
β	95.8809 ± 0.0013°
γ	90°
Cell volume	10249.1 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1867
Weighted residual factors for all reflections included in the refinement	0.2137
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.70932 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240825 (current)	2019-11-25	cif/ Adding structures of 4130365 via cif-deposit CGI script.	4130365.cif