Crystallography Open Database

Information card for entry 7706453

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Coordinates	7706453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H59 Ir O4 Ta
Calculated formula	C49 H59 Ir O4 Ta
SMILES	[Ta]([Ir]1234[c]5([c]2([c]1([c]3([c]45C)C)C)C)C)(Oc1c(C)cccc1C)(Oc1c(C)cccc1C)(Oc1c(C)cccc1C)Oc1c(C)cccc1C.c1cccc(c1)C
Title of publication	Mechanistic investigations via DFT support the cooperative heterobimetallic C-H and O-H bond activation across Ta[double bond, length as m-dash]Ir multiple bonds.
Authors of publication	Del Rosal, Iker; Lassalle, Sébastien; Dinoi, Chiara; Thieuleux, Chloé; Maron, Laurent; Camp, Clément
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	2
Pages of publication	504 - 510
a	11.1445 ± 0.0001 Å
b	21.2912 ± 0.0001 Å
c	18.9587 ± 0.0001 Å
α	90°
β	100.735 ± 0.001°
γ	90°
Cell volume	4419.79 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0336
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
261074 (current)	2021-01-20	cif/ Adding structures of 7706453 via cif-deposit CGI script.	7706453.cif