Crystallography Open Database

Information card for entry 1513622

Preview

Coordinates	1513622.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3, jonyj11
Formula	C19 H34 B Cl N6 O3 P Rh
Calculated formula	C19 H34 B Cl N6 O3 P Rh
SMILES	[Rh]12(Cl)([P](OC)(OC)OC)([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)C
Title of publication	Synthesis and energetics of Tp′Rh[P(OMe)3](R)H: a systematic investigation of ligand effects on C‒H activation at rhodium
Authors of publication	Jiao, Yunzhe; Brennessel, William W.; Jones, William D.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	804
a	19.0753 ± 0.0011 Å
b	8.1941 ± 0.0005 Å
c	33.2922 ± 0.0019 Å
α	90°
β	105.977 ± 0.001°
γ	90°
Cell volume	5002.7 ± 0.5 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	0.1015
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513622.cif
105089	2014-03-11	cif/ Adding structures of 1513621, 1513622 via cif-deposit CGI script.	1513622.cif