Crystallography Open Database

Information card for entry 7106194

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Structure parameters

Formula	C36 H17 B F20 N3 P
Calculated formula	C36 H17 B F20 N3 P
SMILES	P1(C([B]([N](=NN=1)c1c(cc(cc1C)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)CC)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Chemistry of a geminal frustrated Lewis pair featuring electron withdrawing C6F5 substituents at both phosphorus and boron
Authors of publication	Annika Stute; Gerald Kehr; Roland Frohlich; Gerhard Erker
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	4288
a	9.794 ± 0.0003 Å
b	13.5562 ± 0.0005 Å
c	26.7495 ± 0.0009 Å
α	90°
β	97.441 ± 0.002°
γ	90°
Cell volume	3521.6 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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