Crystallography Open Database

Information card for entry 4120352

4120351 << 4120352 >> 4120353

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Structure parameters

Formula	C52 H44 B F15 N2
Calculated formula	C52 H44 B F15 N2
SMILES	[B](c1n(c[n+](c1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1(ccccc1)C
Title of publication	Iridium(I) Complexes with Anionic N-Heterocyclic Carbene Ligands as Catalysts for the Hydrogenation of Alkenes in Nonpolar Media
Authors of publication	Eugene L. Kolychev; Sabrina Kronig; Kai Brandhorst; Matthias Freytag; Peter G. Jones; Matthias Tamm
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12448 - 12459
a	10.8689 ± 0.0004 Å
b	12.4084 ± 0.0004 Å
c	18.0129 ± 0.0006 Å
α	99.057 ± 0.004°
β	91.694 ± 0.002°
γ	104.848 ± 0.004°
Cell volume	2312.7 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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