Crystallography Open Database

Information card for entry 4514413

Preview

Coordinates	4514413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 Cl Ir
Calculated formula	C20 H26 Cl Ir
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ir]162345(C(c2ccccc2)[CH]1=[CH]6C)Cl)C)C)C)C
Title of publication	Rh(III) and Ir(III)Cp* Complexes Provide Complementary Regioselectivity Profiles in Intermolecular Allylic C‒H Amidation Reactions
Authors of publication	Burman, Jacob S.; Harris, Robert J.; B. Farr, Caitlin M.; Bacsa, John; Blakey, Simon B.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	6
Pages of publication	5474
a	7.46343 ± 0.00007 Å
b	12.81878 ± 0.00013 Å
c	18.68909 ± 0.00019 Å
α	90°
β	93.9187 ± 0.0009°
γ	90°
Cell volume	1783.84 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0366
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
223180 (current)	2019-11-04	cif/ Updating files of 4514412, 4514413 Original log message: Adding full bibliography for 4514412--4514413.cif.	4514413.cif
215115	2019-05-14	cif/ Adding structures of 4514413 via cif-deposit CGI script.	4514413.cif