Crystallography Open Database

Information card for entry 4106352

Preview

Coordinates	4106352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 B F16 P
Calculated formula	C30 H28 B F16 P
SMILES	[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c(F)c(c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)F
Title of publication	Dihydrogen Activation witht Bu3P/B(C6F5)3: A Chemically Competent Indirect Mechanism via in Situ-Generated p-tBu2P-C6F4-B(C6F5)2
Authors of publication	Adam J. V. Marwitz; Jason L. Dutton; Lauren G. Mercier; Warren E. Piers
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	10026 - 10029
a	11.236 ± 0.002 Å
b	24.92 ± 0.005 Å
c	12.206 ± 0.002 Å
α	90°
β	117.21 ± 0.03°
γ	90°
Cell volume	3039.5 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0928
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106352.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106352.cif
53152	2012-04-18	cif/ Adding structures of 4106352 via cif-deposit CGI script.	4106352.cif