Crystallography Open Database

Information card for entry 7227646

Preview

Coordinates	7227646.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(trifluormethyl)dimethylfluoranthen
Formula	C22 H16 F6
Calculated formula	C22 H16 F6
SMILES	c1(ccc2ccc(c3c2c1c1c3c(c(c(c1C)C(F)(F)F)C(F)(F)F)C)C)C
Title of publication	Solid state structures of fluorine-rich fluoranthenes
Authors of publication	Schmidt, Bernd M.; Meyer, Annika K.; Lentz, Dieter
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	1328
a	16.028 ± 0.005 Å
b	12.352 ± 0.004 Å
c	17.52 ± 0.005 Å
α	90°
β	104.455 ± 0.019°
γ	90°
Cell volume	3358.8 ± 1.8 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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