Crystallography Open Database

Information card for entry 4084478

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Coordinates	4084478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H56 F7 N2 P2 Rh
Calculated formula	C56 H53 F7 N2 P2 Rh
Title of publication	Mechanistic Studies of the Rhodium NHC Catalyzed Hydrodefluorination of Polyfluorotoluenes
Authors of publication	Schwartsburd, Leonid; Mahon, Mary F.; Poulten, Rebecca C.; Warren, Mark R.; Whittlesey, Michael K.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	21
Pages of publication	6165
a	10.945 ± 0.0001 Å
b	22.685 ± 0.0003 Å
c	21.541 ± 0.0003 Å
α	90°
β	95.515 ± 0.001°
γ	90°
Cell volume	5323.6 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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