Crystallography Open Database

Information card for entry 7220176

7220175 << 7220176 >> 7220177

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Coordinates	7220176.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-Ethynyl-3,5-bis((perfluorotert.butoxy)methyl)benzene
Formula	C18 H8 F18 O2
Calculated formula	C18 H8 F18 O2
SMILES	c1(C#C)cc(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1
Title of publication	Highly Efficient Synthesis of Polyfluorinated Dendrons Suitable for Click Chemistry
Authors of publication	Kölmel, Dominik Klaus; Nieger, Martin; Braese, Stefan
Journal of publication	RSC Adv.
Year of publication	2015
a	7.0303 ± 0.0004 Å
b	11.8119 ± 0.001 Å
c	14.0402 ± 0.0019 Å
α	68.704 ± 0.008°
β	79.86 ± 0.006°
γ	74.572 ± 0.005°
Cell volume	1043.05 ± 0.19 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0968
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1727
Weighted residual factors for all reflections included in the refinement	0.1863
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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