Crystallography Open Database

Information card for entry 4063963

Preview

Coordinates	4063963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H37 Cl Ir N
Calculated formula	C45 H37 Cl Ir N
SMILES	[Ir]1234567([N](=Cc8c(cc9ccc%10cccc%11ccc8c9c%10%11)[CH]2=[CH]3c2ccccc2)c2c3c1cccc3ccc2)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[Cl-]
Title of publication	Alkyne Insertion Induced Regiospecific C−H Activation with [Cp*MCl2]2(M = Ir, Rh)
Authors of publication	Han, Ying-Feng; Li, Hao; Hu, Ping; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	4
Pages of publication	905
a	21.05 ± 0.03 Å
b	15.75 ± 0.02 Å
c	25.05 ± 0.04 Å
α	90°
β	110.63 ± 0.02°
γ	90°
Cell volume	7772 ± 19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1091
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	0.716
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
178534 (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 4/06/39.	4063963.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063963.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063963.cif
32742	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4063959, 4063960, 4063961, 4063962, 4063963, 4063964 via cif-deposit CGI script.	4063963.cif