Crystallography Open Database

Information card for entry 4517170

Preview

Coordinates	4517170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H39 N O3 P2 Ru
Calculated formula	C49 H39 N O3 P2 Ru
SMILES	[Ru]123([P](c4ccccc4)(c4ccccc4)c4c(Oc5ccccc5[P]1(c1ccccc1)c1ccccc1)cccc4)([O]=C(O2)C)[n]1ccccc1c1c3cccc1
Title of publication	Late-Stage Diversification by Selectivity Switch in meta-C‒H Activation: Evidence for Singlet Stabilization
Authors of publication	Korvorapun, Korkit; Kuniyil, Rositha; Ackermann, Lutz
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	435
a	19.1587 ± 0.0012 Å
b	20.6734 ± 0.0011 Å
c	20.688 ± 0.0009 Å
α	90°
β	107.466 ± 0.002°
γ	90°
Cell volume	7816.2 ± 0.7 Å³
Cell temperature	149.96 K
Ambient diffraction temperature	149.96 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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