Crystallography Open Database

Information card for entry 4121058

Preview

Coordinates	4121058.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonyj20
Formula	C23 H40 B Cl N6 P Rh
Calculated formula	C23 H40 B Cl N6 P Rh
SMILES	[Rh]12(Cl)([P](C)(C)C)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)C1CCCC1
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	12.77 ± 0.005 Å
b	15.53 ± 0.005 Å
c	14.089 ± 0.005 Å
α	90°
β	110.42 ± 0.006°
γ	90°
Cell volume	2618.5 ± 1.6 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	4121058.cif
107232	2014-03-18	cif/ Adding structures of 4121058 via cif-deposit CGI script.	4121058.cif