Crystallography Open Database

Information card for entry 7713756

Preview

Coordinates	7713756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H46 Cl2 N5 O2 P2 Ru
Calculated formula	C49 H47 Cl2 N5 O2 P2 Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c(c4[n]2[nH]c(c4)C)cccc3c2[n]1[nH]c(c2)C.[Cl-].O.O
Title of publication	Pyrazole-pyridine-pyrazole (NNN) ruthenium(II) complex catalyzed acceptorless dehydrogenation of alcohols to aldehydes.
Authors of publication	Chen, Yinyin; Cui, Tianhua; Chen, Hua; Li Zheng, Xue; Fu, Haiyan; Li, Ruixiang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	11.8398 ± 0.0008 Å
b	21.1962 ± 0.0019 Å
c	19.7092 ± 0.0017 Å
α	90°
β	94.851 ± 0.003°
γ	90°
Cell volume	4928.5 ± 0.7 Å³
Cell temperature	138 ± 2 K
Ambient diffraction temperature	138 K
Number of distinct elements	7
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	0.0682
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.193
Weighted residual factors for all reflections included in the refinement	0.2014
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
285816 (current)	2023-08-19	cif/ Adding structures of 7713755, 7713756, 7713757 via cif-deposit CGI script.	7713756.cif