Crystallography Open Database

Information card for entry 7026043

Preview

Coordinates	7026043.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jontt04
Formula	C26 H39 B F3 N6 O0.5 P Rh
Calculated formula	C26 H38 B F3 N6 O0.5 P Rh
SMILES	[Rh]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(c1c(F)cc(F)cc1F)[P](C)(C)C.CCOCC
Title of publication	Synthesis, structure, and reductive elimination in the series Tp'Rh(PR3)(Ar(F))H; determination of rhodium-carbon bond energies of fluoroaryl substituents.
Authors of publication	Tanabe, Taro; Brennessel, William W.; Clot, Eric; Eisenstein, Odile; Jones, William D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	43
Pages of publication	10495 - 10509
a	8.612 ± 0.01 Å
b	33.54 ± 0.04 Å
c	20.4 ± 0.02 Å
α	90°
β	99.62 ± 0.02°
γ	90°
Cell volume	5810 ± 11 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	8
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	0.215
Residual factor for significantly intense reflections	0.1059
Weighted residual factors for significantly intense reflections	0.233
Weighted residual factors for all reflections included in the refinement	0.2957
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179966 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/60.	7026043.cif
93392	2014-01-13	cif/ Adding structures of 7026039, 7026040, 7026041, 7026042, 7026043, 7026044, 7026045, 7026046, 7026047, 7026048, 7026049, 7026050, 7026051, 7026052, 7026053 via cif-deposit CGI script.	7026043.cif