Crystallography Open Database

Information card for entry 1513621

Preview

Coordinates	1513621.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1, jonyj09
Formula	C18 H31 B Cl2 N6 O3 P Rh
Calculated formula	C18 H31 B Cl2 N6 O3 P Rh
SMILES	[Rh]12(Cl)(Cl)([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)[P](OC)(OC)OC
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	10.677 ± 0.003 Å
b	12.392 ± 0.003 Å
c	18.636 ± 0.004 Å
α	90°
β	90.104 ± 0.005°
γ	90°
Cell volume	2465.7 ± 1.1 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	0.0622
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	1513621.cif
105089	2014-03-11	cif/ Adding structures of 1513621, 1513622 via cif-deposit CGI script.	1513621.cif