Crystallography Open Database

Information card for entry 7101143

Preview

Coordinates	7101143.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	04196a
Formula	C36 H24 F12
Calculated formula	C36 H24 F12
SMILES	c1(/C=C/C2C(c3c(cccc3)C(F)(F)F)C(/C=C/c3c(cccc3)C(F)(F)F)C2c2c(cccc2)C(F)(F)F)c(cccc1)C(F)(F)F
Title of publication	Regiospecific Topochemical Reactions Controlled by Trifluoromethyl Directing Groups
Authors of publication	Jin Liu; Kelly Jo Boarman
Journal of publication	Chemical Communications
Year of publication	2005
Journal issue	3
a	7.9904 ± 0.0009 Å
b	10.0114 ± 0.0011 Å
c	10.6547 ± 0.0012 Å
α	73.214 ± 0.002°
β	68.806 ± 0.002°
γ	84.573 ± 0.002°
Cell volume	760.77 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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