Crystallography Open Database

Information card for entry 7712199

Preview

Coordinates	7712199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 Cl Ir P2
Calculated formula	C34 H36 Cl Ir P2
SMILES	[CH]12=[CH]3CC[CH]4=[CH](CC1)[Ir]1234(Cl)[P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1
Title of publication	Ir<sup>I</sup>(η<sup>4</sup>-diene) precatalyst activation by strong bases: formation of an anionic Ir<sup>III</sup> tetrahydride.
Authors of publication	Kisten, Paven; Manoury, Eric; Lledós, Agustí; Whitwood, Adrian C.; Lynam, Jason M.; Slattery, John M.; Duckett, Simon B.; Poli, Rinaldo
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	8
Pages of publication	2495 - 2505
a	14.0891 ± 0.0002 Å
b	10.14941 ± 0.00014 Å
c	20.5215 ± 0.0003 Å
α	90°
β	90.8366 ± 0.0015°
γ	90°
Cell volume	2934.18 ± 0.07 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	5
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	0.0367
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0518
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
283252 (current)	2023-05-05	cif/ Updating files of 7712198, 7712199 Original log message: Adding full bibliography for 7712198--7712199.cif.	7712199.cif
280623	2023-01-27	cif/ Adding structures of 7712198, 7712199 via cif-deposit CGI script.	7712199.cif