Crystallography Open Database

Information card for entry 7157757

Preview

Coordinates	7157757.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Chiral Iridicyle 1
Chemical name	Chiral Iridicyle 1
Formula	C31 H31 Cl Ir N O
Calculated formula	C31 H31 Cl Ir N O
SMILES	[Ir]12345(Cl)([N]6=C(O[C@H]([C@H]6c6ccccc6)c6ccccc6)c6ccccc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Chiral cyclometalated iridium complexes for asymmetric reduction reactions.
Authors of publication	Smith, Jennifer; Kacmaz, Aysecik; Wang, Chao; Villa-Marcos, Barbara; Xiao, Jianliang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	1
Pages of publication	279 - 284
a	11.3621 ± 0.0009 Å
b	11.4447 ± 0.0009 Å
c	11.5177 ± 0.0009 Å
α	90°
β	119.266 ± 0.001°
γ	90°
Cell volume	1306.54 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0206
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0442
Weighted residual factors for all reflections included in the refinement	0.0445
Goodness-of-fit parameter for all reflections included in the refinement	0.748
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
261757 (current)	2021-02-05	cif/ Updating files of 7157757, 7157758 Original log message: Adding full bibliography for 7157757--7157758.cif.	7157757.cif
259444	2020-12-02	cif/ Adding structures of 7157757, 7157758 via cif-deposit CGI script.	7157757.cif