Crystallography Open Database

Information card for entry 7026050

Preview

Coordinates	7026050.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jontt13
Formula	C29 H36 B F3 N6 P Rh
Calculated formula	C29 H36 B F3 N6 P Rh
SMILES	[RhH]12([P](c3ccccc3)(C)C)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)c1c(F)cc(F)cc1F
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	10.2916 ± 0.0014 Å
b	11.5263 ± 0.0016 Å
c	12.4406 ± 0.0017 Å
α	90.743 ± 0.002°
β	93.433 ± 0.002°
γ	92.065 ± 0.002°
Cell volume	1472 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	7026050.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.	7026050.cif