Crystallography Open Database

Information card for entry 4115698

Preview

Coordinates	4115698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H35 B F4 O P Rh
Calculated formula	C20 H35 B F4 O P Rh
SMILES	[Rh]12([P](Cc3c1c(C[O]2C)c(C)cc3C)(C(C)(C)C)C(C)(C)C)(C)[F][B](F)(F)F
Title of publication	Comparison of Steric and Electronic Requirements for C-C and C-H Bond Activation. Chelating vs Nonchelating Case
Authors of publication	Boris Rybtchinski; Stephan Oevers; Michael Montag; Arkadi Vigalok; Haim Rozenberg; Jan M. L. Martin; David Milstein
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	9064 - 9077
a	13.628 ± 0.0003 Å
b	11.858 ± 0.0003 Å
c	15.066 ± 0.0004 Å
α	90°
β	114.705 ± 0.0015°
γ	90°
Cell volume	2211.84 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0302
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178927 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/56.	4115698.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115698.cif
69419	2012-12-14	cif/ Adding structures of 4115698 via cif-deposit CGI script.	4115698.cif