Crystallography Open Database

Information card for entry 4084896

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Coordinates	4084896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134 H106 B2 F48 Ir2 P2
Calculated formula	C134 H106 B2 F48 Ir2 P2
Title of publication	Reactivity of a Cationic (C5Me5)IrIII-Cyclometalated Phosphine Complex with Alkynes
Authors of publication	Espada, Mar\?ía F.; Poveda, Manuel L.; Carmona, Ernesto
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	24
Pages of publication	7164
a	19.9766 ± 0.0005 Å
b	24.9257 ± 0.0008 Å
c	28.1839 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	14033.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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