Crystallography Open Database

Information card for entry 7712198

Preview

Coordinates	7712198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H49 Ir P4
Calculated formula	C52 H49 Ir P4
SMILES	c1(ccccc1)[P]1(c2ccccc2)CC[P](c2ccccc2)(c2ccccc2)[IrH]21[P](c1ccccc1)(c1ccccc1)CC[P]2(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	10.09632 ± 0.00017 Å
b	20.7085 ± 0.0004 Å
c	20.9765 ± 0.0003 Å
α	90°
β	90.7143 ± 0.0016°
γ	90°
Cell volume	4385.42 ± 0.13 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	4
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	0.0238
Weighted residual factors for significantly intense reflections	0.0499
Weighted residual factors for all reflections included in the refinement	0.054
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7712198.cif
280623	2023-01-27	cif/ Adding structures of 7712198, 7712199 via cif-deposit CGI script.	7712198.cif