Crystallography Open Database

Information card for entry 4087292

Preview

Coordinates	4087292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H44 F3 Ir O3 P2 S
Calculated formula	C47 H44 F3 Ir O3 P2 S
SMILES	[Ir]12345([P](c6c5cccc6)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Perfluoroalkylation of Coordinated Ethene in Rh(I) and Ir(I) Complexes. Catalytic Addition of Iodoperfluoroalkanes to Ethene
Authors of publication	Blaya, María; Bautista, Delia; Gil-Rubio, Juan; Vicente, José
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	7
Pages of publication	1245
a	15.5419 ± 0.0012 Å
b	12.8656 ± 0.0011 Å
c	20.1928 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4037.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0236
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0488
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196046 (current)	2017-05-04	cif/ Adding structures of 4087292, 4087293, 4087294, 4087295 via cif-deposit CGI script.	4087292.cif