Crystallography Open Database

Information card for entry 7121239

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Structure parameters

Formula	C45 H27 F6 N
Calculated formula	C45 H27 F6 N
SMILES	Fc1ccc(C(=C(c2ccc(F)cc2)c2ccc(F)cc2)c2nc(ccc2)C(=C(c2ccc(F)cc2)c2ccc(F)cc2)c2ccc(F)cc2)cc1
Title of publication	Isolation and structural characterization of a titanacyclopropane as key intermediate in the double aryl Grignard addition to 2-(arylethynyl)pyridine derivatives.
Authors of publication	Foschi, Francesco; Roth, Torsten; Enders, Markus; Wadepohl, Hubert; Clot, Eric; Gade, Lutz H.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	18
Pages of publication	2228 - 2231
a	16.1155 ± 0.0004 Å
b	10.2929 ± 0.0003 Å
c	20.6155 ± 0.0005 Å
α	90°
β	90.803 ± 0.002°
γ	90°
Cell volume	3419.26 ± 0.15 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0967
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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