Crystallography Open Database

Information card for entry 4104302

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Coordinates	4104302.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	pentafluorophenyltetrahedrane
Formula	C19 H27 F5 Si3
Calculated formula	C19 H27 F5 Si3
SMILES	[Si](C12C3(C1([Si](C)(C)C)C23[Si](C)(C)C)c1c(F)c(F)c(F)c(F)c1F)(C)(C)C
Title of publication	Perfluoroaryltetrahedranes: Tetrahedranes with Extended σ-π Conjugation
Authors of publication	Masaaki Nakamoto; Yusuke Inagaki; Motoaki Nishina; Akira Sekiguchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3172 - 3173
a	16.823 ± 0.0004 Å
b	15.869 ± 0.0007 Å
c	17.917 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4783.2 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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