Crystallography Open Database

Information card for entry 4023117

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Structure parameters

Formula	C50 H35 F
Calculated formula	C50 H35 F
SMILES	Fc1c(c(c2c(c3c(c(c2c2ccccc2)c2ccccc2)cccc3)c1c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1
Title of publication	Chemistry of 1-Fluoro-2,3,4-triphenylcyclobutadiene Dimers
Authors of publication	Angshuman R. Choudhury; Deepak Chopra; Tayur N. Guru Row; Kuppuswamy Nagarajan; John D. Roberts
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	9732 - 9735
a	11.248 ± 0.007 Å
b	11.808 ± 0.007 Å
c	14.733 ± 0.009 Å
α	76.391 ± 0.011°
β	83.722 ± 0.01°
γ	71.785 ± 0.01°
Cell volume	1805 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1316
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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