Crystallography Open Database

Information card for entry 7118801

Preview

Coordinates	7118801.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Compound S2
Formula	C45 H44 Cl Ir N4 O S2
Calculated formula	C45 H44 Cl Ir N4 O S2
SMILES	O(c1ccc(c2[nH][n]([Ir]34(Cl)([n]5c(sc6c5cc(cc6)C(C)(C)C)c5c3cccc5)[n]3c(sc5c3cc(cc5)C(C)(C)C)c3c4cccc3)c(c2)C)cc1)C
Title of publication	Chiral-at-metal iridium complex for efficient enantioselective transfer hydrogenation of ketones.
Authors of publication	Tian, Cheng; Gong, Lei; Meggers, Eric
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	22
Pages of publication	4207 - 4210
a	18.999 ± 0.004 Å
b	13.938 ± 0.003 Å
c	18.33 ± 0.004 Å
α	90°
β	100.52 ± 0.03°
γ	90°
Cell volume	4772.3 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.1909
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
181524 (current)	2016-04-05	cif/ Updating files of 7118801 Original log message: Adding full bibliography for 7118801.cif.	7118801.cif
176985	2016-02-26	cif/ Adding structures of 7118801 via cif-deposit CGI script.	7118801.cif