Crystallography Open Database

Information card for entry 7131965

7131964 << 7131965 >> 7131966

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Coordinates	7131965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H20 B F30 P
Calculated formula	C63 H20 B F30 P
SMILES	[P+](c1ccccc1)(c1ccccc1)(C1(c2c(F)c(F)c(F)c(F)c2F)C(=C1c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)c1ccccc1.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
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	12.2002 ± 0.0011 Å
b	36.485 ± 0.004 Å
c	13.2044 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	5877.6 ± 1.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1542
Goodness-of-fit parameter for all reflections included in the refinement	1.0564
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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