Crystallography Open Database

Information card for entry 7713267

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Coordinates	7713267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H97 F4 N3
Calculated formula	C60 H97 F4 N3
Title of publication	From cyclic (alkyl)(amino)carbene (CAAC) precursors to fluorinating reagents. Experimental and theoretical study.
Authors of publication	Gruden, Evelin; Prinčič, Griša Grigorij; Hočevar, Jan; Iskra, Jernej; Kvíčala, Jaroslav; Tavčar, Gašper
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	9.3894 ± 0.0003 Å
b	17.6755 ± 0.0007 Å
c	17.8951 ± 0.0007 Å
α	96.869 ± 0.003°
β	96.961 ± 0.003°
γ	93.453 ± 0.003°
Cell volume	2918.44 ± 0.19 Å³
Cell temperature	150.01 ± 0.11 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1491
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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