Crystallography Open Database

Information card for entry 7108646

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Coordinates	7108646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H80 B2 F24 Ir N5
Calculated formula	C80 H80 B2 F24 Ir N5
Title of publication	Hydrogen shuttling: synthesis and reactivity of a 14-electron iridium complex featuring a bis(alkyl) tethered N-heterocyclic carbene ligand
Authors of publication	Christina Y. Tang; Nicholas Phillips; Michael J. Kelly; Simon Aldridge
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	11999
a	12.4528 ± 0.0001 Å
b	16.8943 ± 0.0002 Å
c	19.4968 ± 0.0002 Å
α	84.63 ± 0.0004°
β	87.249 ± 0.0004°
γ	89.4415 ± 0.0005°
Cell volume	4079 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for all reflections	0.11
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	0.9901
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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