Crystallography Open Database

Information card for entry 4078654

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Structure parameters

Formula	C20 H10 F9 N O
Calculated formula	C20 H10 F9 N O
SMILES	FC(F)(F)c1c(O)c(ccc1)c1nc(ccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Highly Fluorinated (σ-Aryl)-Chelating Titanium(IV) Post-Metallocene: Characterization and Scalar [C–H···F–C] Coupling
Authors of publication	Liu, Cham-Chuen; So, Loi-Chi; Lo, Jerry C. Y.; Chan, Michael C. W.; Kaneyoshi, Hiromu; Makio, Haruyuki
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	15
Pages of publication	5274
a	4.66648 ± 0.00007 Å
b	18.494 ± 0.0002 Å
c	20.8415 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1798.66 ± 0.04 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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