Crystallography Open Database

Information card for entry 7707939

Preview

Coordinates	7707939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.75 H37.75 Cl6.25 Ir N2 O2
Calculated formula	C36 H37 Cl4 Ir N2 O2
SMILES	C12N(c3ccccc3N1Cc1ccc(cc1)C)C[C]13=[CH](C(=O)Oc4cc(c(cc14)C)C)[Ir]145=23([CH]2=[CH]1CC[CH]4=[CH]5CC2)Cl.C(Cl)(Cl)Cl
Title of publication	Iridium(i) complexes bearing hemilabile coumarin-functionalised N-heterocyclic carbene ligands with application as alkyne hydrosilylation catalysts.
Authors of publication	Karataş, Mert Olgun; Alıcı, Bülent; Passarelli, Vincenzo; Özdemir, Ismail; Pérez-Torrente, Jesús J; Castarlenas, Ricardo
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	32
Pages of publication	11206 - 11215
a	15.4666 ± 0.0009 Å
b	14.5473 ± 0.0009 Å
c	15.8594 ± 0.0009 Å
α	90°
β	96.053 ± 0.001°
γ	90°
Cell volume	3548.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0565
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
268735 (current)	2021-09-06	cif/ Updating files of 7707938, 7707939 Original log message: Adding full bibliography for 7707938--7707939.cif.	7707939.cif
267904	2021-08-03	cif/ Adding structures of 7707938, 7707939 via cif-deposit CGI script.	7707939.cif