Crystallography Open Database

Information card for entry 4336814

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Coordinates	4336814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H55 B F4 Ir N4 P
Calculated formula	C52 H55 B F4 Ir N4 P
Title of publication	Iridium(III) Hydrido N-Heterocyclic Carbene-Phosphine Complexes as Catalysts in Magnetization Transfer Reactions
Authors of publication	Marianna Fekete; Oliver Bayfield; Simon B. Duckett; Sam Hart; Ryan E. Mewis; Natalie Pridmore; Peter J. Rayner; Adrian Whitwood
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13453 - 13461
a	9.48681 ± 0.00016 Å
b	16.4667 ± 0.0003 Å
c	15.8574 ± 0.0003 Å
α	90°
β	106.811 ± 0.0017°
γ	90°
Cell volume	2371.33 ± 0.08 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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