Crystallography Open Database

Information card for entry 1564095

Preview

Coordinates	1564095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H44 As2 Cl N3 O Ru S
Calculated formula	C61 H44 As2 Cl N3 O Ru S
SMILES	[Ru]1([N](N=C2Sc3c(N12)cccc3)=Cc1c2c3c4c(ccc3cc1)cccc4cc2)([As](c1ccccc1)(c1ccccc1)c1ccccc1)([As](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)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	11.7685 ± 0.0006 Å
b	38.622 ± 0.002 Å
c	12.0399 ± 0.0006 Å
α	90°
β	90.98 ± 0.003°
γ	90°
Cell volume	5471.6 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1849
Residual factor for significantly intense reflections	0.1103
Weighted residual factors for significantly intense reflections	0.2706
Weighted residual factors for all reflections included in the refinement	0.3109
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
267432 (current)	2021-07-09	cif/ Adding structures of 1564095 via cif-deposit CGI script.	1564095.cif