Crystallography Open Database

Information card for entry 7063438

Preview

Coordinates	7063438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 Cl0.15 F6 I0.86 N8 O P Ru
Calculated formula	C33 H40 Cl0.147 F6 I0.853 N8 O P Ru
Title of publication	Phosphine-free Ru(II)-CNC pincer complexes with mixed protic- and classical-NHCs in the same molecule for hydrogen production via oxidant-free benzyl alcohol dehydrogenation to benzoic acids
Authors of publication	Srivastava, Navdeep; Meena, Rohitash; Singh, Amrendra Kumar
Journal of publication	New Journal of Chemistry
Year of publication	2024
a	11.7722 ± 0.0003 Å
b	12.5423 ± 0.0003 Å
c	14.3998 ± 0.0004 Å
α	77.402 ± 0.002°
β	69.513 ± 0.002°
γ	71.13 ± 0.002°
Cell volume	1871.37 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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