Crystallography Open Database

Information card for entry 7110240

Preview

Coordinates	7110240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H51 B F24 Ir N3
Calculated formula	C67 H51 B F24 Ir N3
Title of publication	Solvent promoted reversible cyclometalation in a tethered NHC iridium complex
Authors of publication	James E. Wheatley; C. Andre Ohlin; Adrian B. Chaplin
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	685
a	12.84071 ± 0.00012 Å
b	13.68282 ± 0.00019 Å
c	19.1287 ± 0.0004 Å
α	73.1727 ± 0.0014°
β	79.4153 ± 0.0012°
γ	85.7285 ± 0.0009°
Cell volume	3161.4 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0512
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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