Crystallography Open Database

Information card for entry 4101687

Preview

Coordinates	4101687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 B F12 P
Calculated formula	C36 H38 B F12 P
SMILES	C1(CCCCC1)[PH+](C1CCCCC1)C1CCCCC1.Fc1c([BH](c2c(c(cc(c2F)F)F)F)c2c(c(cc(c2F)F)F)F)c(c(cc1F)F)F
Title of publication	Reversible, metal-free, heterolytic activation of H2 at room temperature.
Authors of publication	Ullrich, Matthias; Lough, Alan J.; Stephan, Douglas W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Journal issue	1
Pages of publication	52 - 53
a	16.964 ± 0.002 Å
b	16.964 ± 0.002 Å
c	9.963 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	2483 ± 0.6 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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