Crystallography Open Database

Information card for entry 4069192

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Coordinates	4069192.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonll21
Formula	C24 H27 Cl Ir N O
Calculated formula	C24 H27 Cl Ir N O
SMILES	[Ir]12345(c6cc(OC)ccc6C=[N]1c1ccccc1)(Cl)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
Title of publication	C−H Activation of Phenyl Imines and 2-Phenylpyridines with [Cp*MCl2]2(M = Ir, Rh): Regioselectivity, Kinetics, and Mechanism
Authors of publication	Li, Ling; Brennessel, William W.; Jones, William D.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3492
a	13.7783 ± 0.0016 Å
b	8.4613 ± 0.001 Å
c	18.09 ± 0.002 Å
α	90°
β	93.479 ± 0.002°
γ	90°
Cell volume	2105.1 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0201
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0378
Weighted residual factors for all reflections included in the refinement	0.0388
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178580 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/91.	4069192.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069192.cif
40177	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069192, 4069193, 4069194, 4069195, 4069196, 4069197, 4069198, 4069199, 4069200, 4069201, 4069202, 4069203 via cif-deposit CGI script.	4069192.cif