Crystallography Open Database

Information card for entry 7043908

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Structure parameters

Formula	C55 H44 B2 F20 O2 P2
Calculated formula	C55 H44 B2 F20 O2 P2
SMILES	P1(/C(=C\C(C)(C)C)[B]([O]=C1O[B](/C([PH2+]c1c(cc(cc1C)C)C)=C/C(C)(C)C)(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)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C)C)C
Title of publication	Hydroboration route to geminal P/B frustrated Lewis pairs with a bulky secondary phosphane component and their reaction with carbon dioxide
Authors of publication	Erker, Gerhard; Jian, Zhongbao; Kehr, Gerald; Daniliuc, Constantin Gabriel; Wibbeling, Birgit
Journal of publication	Dalton Trans.
Year of publication	2017
a	15.8307 ± 0.0004 Å
b	16.0409 ± 0.0005 Å
c	24.4074 ± 0.0008 Å
α	90°
β	93.073 ± 0.003°
γ	90°
Cell volume	6189.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1577
Residual factor for significantly intense reflections	0.0899
Weighted residual factors for significantly intense reflections	0.1843
Weighted residual factors for all reflections included in the refinement	0.2112
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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