Crystallography Open Database

Information card for entry 7062796

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Coordinates	7062796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H45 N3 O2 P2 Ru S
Calculated formula	C58 H45 N3 O2 P2 Ru S
Title of publication	Ruthenium(II) CNN Pincer Complexes as Efficient Catalysts in Oxidative Annulation of Aromatic Acids with Alkynes to Isocoumarins
Authors of publication	Gayathri, Sekar; Kalaipriya, Ramajayam; Viswanathamurthi, Periasamy; Raju, Saravanan; Hrobarik, Peter
Journal of publication	New Journal of Chemistry
Year of publication	2023
a	13.4503 ± 0.0004 Å
b	18.6694 ± 0.0006 Å
c	19.4636 ± 0.0006 Å
α	76.772 ± 0.001°
β	79.345 ± 0.001°
γ	87.352 ± 0.001°
Cell volume	4675.7 ± 0.3 Å³
Cell temperature	396 ± 2 K
Ambient diffraction temperature	396 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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