Crystallography Open Database

Information card for entry 1564096

Preview

Coordinates	1564096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H45 N3 O P2 Ru S
Calculated formula	C61 H45 N3 O P2 Ru S
SMILES	[RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(N2c3c(SC2=N[N]1=Cc1c2ccc4c5c2c(ccc5ccc4)cc1)cccc3)C#[O]
Title of publication	Ru(II) complexes containing (2-(pyren-1-ylmethylene)hydrazinyl)benzothiazole: Synthesis, solid-state structure, computational study and catalysis in N-alkylation reactions
Authors of publication	Murugan, Kaliyappan; Vijayapritha, Subbarayan; Viswanathamurthi, Periasamy; Saravanan, Kandasamy; Vijayan, Paranthaman; Ojwach, Stephen O.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	512
Pages of publication	119864
a	10.6204 ± 0.001 Å
b	13.8955 ± 0.0012 Å
c	17.3879 ± 0.0016 Å
α	96.369 ± 0.004°
β	104.386 ± 0.004°
γ	96.658 ± 0.004°
Cell volume	2442.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1253
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2693
Weighted residual factors for all reflections included in the refinement	0.3009
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
267433 (current)	2021-07-09	cif/ Adding structures of 1564096 via cif-deposit CGI script.	1564096.cif