Crystallography Open Database

Information card for entry 7713755

Preview

Coordinates	7713755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H55 Cl N5 O2 P2 Ru
Calculated formula	C63 H55 Cl N5 O2 P2 Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(c(cc3c3[n]1c(ccc3)c1[n]2n(c(c1)C)c1ccc(OC)cc1)C)c1ccc(OC)cc1.[Cl-]
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	11.2274 ± 0.0005 Å
b	24.983 ± 0.002 Å
c	21.397 ± 0.0014 Å
α	90°
β	94.992 ± 0.006°
γ	90°
Cell volume	5979 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	7
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	0.1558
Residual factor for significantly intense reflections	0.1322
Weighted residual factors for significantly intense reflections	0.2438
Weighted residual factors for all reflections included in the refinement	0.2571
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	7713755.cif