Crystallography Open Database

Information card for entry 7112646

Preview

Coordinates	7112646.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{[k3-(1-pz)2HB(N=CHCH3)]Ru(cymene)}+, TfO-
Formula	C19 H25 B F3 N5 O3 Ru S
Calculated formula	C19 H25 B F3 N5 O3 Ru S
Title of publication	A dual site catalyst for mild, selective nitrile reduction
Authors of publication	Zhiyao Lu; Travis J. Williams
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5391
a	13.1714 ± 0.0007 Å
b	13.8135 ± 0.0007 Å
c	25.8235 ± 0.0013 Å
α	90°
β	95.322 ± 0.001°
γ	90°
Cell volume	4678.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112646.cif
291305	2024-04-21	Corrected the _chemical_name_common data item by merging several looped values into a single value.	7112646.cif
180240	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112646.cif
111527	2014-04-24	cif/ Adding structures of 7112646 via cif-deposit CGI script.	7112646.cif