Crystallography Open Database

Information card for entry 7131961

7131960 << 7131961 >> 7131962

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Coordinates	7131961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.5 H6 B Cl F30
Calculated formula	C45.5 H6 B Cl F30
SMILES	Fc1c(F)c(c(F)c(F)c1F)[B-](c1c(F)c(c(F)c(F)c1F)F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Fc1c(F)c(F)c(F)c(c1F)C1=C([C+]1c1ccccc1)c1c(F)c(F)c(F)c(F)c1F.ClCCl
Title of publication	Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry
Authors of publication	Mandal, Dipendu; Qu, Zheng-wang; Grimme, Stefan; Stephan, Douglas W.
Journal of publication	Chemical Communications
Year of publication	2023
a	10.8368 ± 0.0015 Å
b	20.352 ± 0.003 Å
c	21.873 ± 0.003 Å
α	64.316 ± 0.005°
β	75.794 ± 0.005°
γ	78.866 ± 0.006°
Cell volume	4193.7 ± 1 Å³
Cell temperature	150.02 K
Ambient diffraction temperature	150.02 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2982
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.2284
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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