Crystallography Open Database

Information card for entry 7241350

Preview

Coordinates	7241350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 Cl3 N3 O2 Ru S
Calculated formula	C38 H46 Cl3 N3 O2 Ru S
SMILES	c1(c(cccc1C(C)C)C(C)C)[N]1=C2C(c3cccc4cccc2c34)=[N](c2c(cccc2C(C)C)C(C)C)[Ru]1(N=O)(Cl)(Cl)Cl.CS(C)=O
Title of publication	Non-covalent Sulfoxide…(Nitrosyl Group) Interactions Involving Coordinated Nitrosyl in a Ru(II) Nitrosyl Complex with α-Diimine Ligand: Structural and Computational Studies
Authors of publication	Kia, Reza
Journal of publication	CrystEngComm
Year of publication	2020
a	12.2664 ± 0.0001 Å
b	25.5555 ± 0.0002 Å
c	14.0136 ± 0.0001 Å
α	90°
β	95.385 ± 0.001°
γ	90°
Cell volume	4373.51 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0641
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.288
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257196 (current)	2020-10-06	cif/ Adding structures of 7241350 via cif-deposit CGI script.	7241350.cif