Crystallography Open Database

Information card for entry 7714110

Preview

Coordinates	7714110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H55 Br0.17 Cl0.85 N5 O1.5 P2 Ru
Calculated formula	C53 H52 Br0.175 Cl0.85 N5 P2 Ru
Title of publication	Role of Ancillary Ligands in Selectivity Towards Acceptorless Dehydrogenation versus Dehydrogenative Coupling of Alcohols and Amines Catalyzed by Cationic Ruthenium(II)-CNC Pincer Complexes
Authors of publication	Singh, Rahul Kumar; Yadav, Dibya; Misra, Shilpi; Singh, Amrendra Kumar
Journal of publication	Dalton Transactions
Year of publication	2023
a	12.3216 ± 0.0002 Å
b	26.5103 ± 0.0011 Å
c	14.8679 ± 0.0003 Å
α	90°
β	92.768 ± 0.002°
γ	90°
Cell volume	4850.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.0918
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1823
Weighted residual factors for all reflections included in the refinement	0.2003
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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