Crystallography Open Database

Information card for entry 4121050

Preview

Coordinates	4121050.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonyj30
Formula	C21 H32 B F3 N6 P Rh
Calculated formula	C21 H32 B F3 N6 P Rh
SMILES	[Rh]123([P](C)(C)C)([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)[CH]#[C]3C(F)(F)F
Title of publication	Kinetic and Thermodynamic Selectivity of Intermolecular C-H Activation at [Tp'Rh(PMe3)]. How Does the Ancillary Ligand Affect the Metal-Carbon Bond Strength?
Authors of publication	Yunzhe Jiao; James Morris; William W. Brennessel; William D. Jones
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	16198 - 16212
a	16.8292 ± 0.0009 Å
b	13.9712 ± 0.0008 Å
c	21.4798 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5050.4 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0943
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
179012 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/10.	4121050.cif
107224	2014-03-18	cif/ Adding structures of 4121050 via cif-deposit CGI script.	4121050.cif