Crystallography Open Database

Information card for entry 4132580

Preview

Coordinates	4132580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 Cl3 N4 Ru
Calculated formula	C26 H31 Cl3 N4 Ru
SMILES	[Ru]123456(Cl)(n7nc(cc7c7[n]1c1ncccc1cc7)C(C)(C)C)[cH]1[cH]2[c]6([cH]3[cH]4[c]51C)C(C)C.ClCCl
Title of publication	Double Dehydrogenation of Primary Amines to Nitriles by a Ruthenium Complex Featuring Pyrazole Functionality.
Authors of publication	Dutta, Indranil; Yadav, Sudhir; Sarbajna, Abir; De, Subhabrata; Hölscher, Markus; Leitner, Walter; Bera, Jitendra K.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	28
Pages of publication	8662 - 8666
a	15.5162 ± 0.0014 Å
b	11.1368 ± 0.001 Å
c	17.7144 ± 0.0016 Å
α	90°
β	114.52 ± 0.001°
γ	90°
Cell volume	2785 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0379
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	0.787
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
242529 (current)	2019-11-26	cif/ Adding structures of 4132578, 4132579, 4132580, 4132581 via cif-deposit CGI script.	4132580.cif