Crystallography Open Database

Information card for entry 4083089

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Coordinates	4083089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F6 N O2
Calculated formula	C17 H13 F6 N O2
Title of publication	Synthesis of Biologically Relevant Compounds by Ruthenium Porphyrin Catalyzed Amination of Benzylic C‒H Bonds
Authors of publication	Zardi, Paolo; Caselli, Alessandro; Macchi, Piero; Ferretti, Francesco; Gallo, Emma
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	9
Pages of publication	2210
a	11.6535 ± 0.0007 Å
b	13.6949 ± 0.0009 Å
c	14.1694 ± 0.0009 Å
α	118.712 ± 0.0007°
β	90.24 ± 0.0008°
γ	114.981 ± 0.0007°
Cell volume	1735.7 ± 0.19 Å³
Cell temperature	566 ± 2 K
Ambient diffraction temperature	566 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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