Crystallography Open Database

Information card for entry 7131962

7131961 << 7131962 >> 7131963

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Coordinates	7131962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H50 B F20 O P
Calculated formula	C66 H50 B F20 O P
SMILES	[P+](C(=C\C1(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)\c1ccc(OC)cc1)(C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)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	18.681 ± 0.0019 Å
b	18.2999 ± 0.0017 Å
c	17.4184 ± 0.0014 Å
α	90°
β	100.913 ± 0.006°
γ	90°
Cell volume	5847 ± 0.9 Å³
Cell temperature	150.01 K
Ambient diffraction temperature	150.01 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1896
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.2344
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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