Crystallography Open Database

Information card for entry 1550168

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Coordinates	1550168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H43 Ir O2 Si
Calculated formula	C40 H43 Ir O2 Si
SMILES	[Ir]1234567([c]8([cH]4[cH]3[c]32[c]18Cc1c(c2c(C3)c(OC)cc3c2cccc3)c2c(cc1OC)cccc2)[Si](C)(C)C)[CH]1CC[CH]7=[CH]6CC[CH]5=1
Title of publication	Mild complexation protocol for chiral CpxRh and Ir complexes suitable for in situ catalysis
Authors of publication	Cramer, Nicolai; Audic, Benoit; Wodrich, Matthew D.
Journal of publication	Chemical Science
Year of publication	2019
a	10.1531 ± 0.0002 Å
b	14.0965 ± 0.0003 Å
c	23.1228 ± 0.0006 Å
α	90°
β	102.019 ± 0.002°
γ	90°
Cell volume	3236.86 ± 0.13 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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
211729 (current)	2018-11-01	cif/ Adding structures of 1550165, 1550166, 1550167, 1550168 via cif-deposit CGI script.	1550168.cif