Crystallography Open Database

Information card for entry 4132581

Preview

Coordinates	4132581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 Cl2 N3 Ru
Calculated formula	C22 H29 Cl2 N3 Ru
SMILES	[Ru]123456(Cl)([cH]7[c]2([cH]1[cH]5[c]3([cH]47)C(C)C)C)[n]1[nH]c(cc1c1[n]6cccc1)C(C)(C)C.[Cl-]
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	19.27 ± 0.002 Å
b	9.9659 ± 0.0012 Å
c	11.8072 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2267.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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.	4132581.cif