Crystallography Open Database

Information card for entry 4065570

Preview

Coordinates	4065570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H52 B F24 Ir S
Calculated formula	C66 H52 B F24 Ir S
SMILES	[Ir]12345(Sc6c(cccc6[c]65c(cc(cc6C)C)C)c5c(cc(cc5C)C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Synthesis and Reactions of Coordinatively Unsaturated Half-Sandwich Rhodium and Iridium Complexes Having a 2,6-Dimesitylbenzenethiolate Ligand
Authors of publication	Sakamoto, Mayumi; Ohki, Yasuhiro; Tatsumi, Kazuyuki
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	7
Pages of publication	1761
a	13.265 ± 0.003 Å
b	14.381 ± 0.003 Å
c	17.235 ± 0.003 Å
α	89.267 ± 0.007°
β	87.527 ± 0.007°
γ	75.296 ± 0.004°
Cell volume	3177.2 ± 1.1 Å³
Cell temperature	173.1 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 significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	0.916
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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