Crystallography Open Database

Information card for entry 7033366

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Coordinates	7033366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H53 B Cl2 F4 Ir N O3 P2
Calculated formula	C27 H53 B Cl2 F4 Ir N O3 P2
Title of publication	Iridium(I) PNP complexes in the sp³ C-H bond activation of methyl propanoate and related esters.
Authors of publication	Coetzee, Jacorien; Eastham, Graham R.; Slawin, Alexandra M. Z.; Cole-Hamilton, David J
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	4
Pages of publication	1585 - 1591
a	9.2649 ± 0.0016 Å
b	10.9156 ± 0.0019 Å
c	17.297 ± 0.003 Å
α	85.604 ± 0.011°
β	84.512 ± 0.011°
γ	79.863 ± 0.009°
Cell volume	1710.9 ± 0.5 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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