Crystallography Open Database

Information card for entry 4130366

Preview

Coordinates	4130366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H27 Cl5 Ir N5 O2
Calculated formula	C36 H27 Cl5 Ir N5 O2
SMILES	[Ir]123([n]4c5ccccc5oc4c4c2cccc4)([n]2c(oc4c2cccc4)c2c3cccc2)[n]2ccccc2c2[n]1[nH]cc2.ClCCl.[Cl-].ClCCl
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	10.3862 ± 0.0003 Å
b	21.7927 ± 0.0007 Å
c	15.7223 ± 0.0005 Å
α	90°
β	104.915 ± 0.003°
γ	90°
Cell volume	3438.74 ± 0.19 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	0.0501
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
240826 (current)	2019-11-25	cif/ Adding structures of 4130366 via cif-deposit CGI script.	4130366.cif