Information card for entry 2022599

Structure parameters

• Chemical name: <i>trans</i>-[2,6-Bis(1,8-naphthyridin-2-yl)pyridine-κ^3^'<i>N</i>,<i>N</i>',<i>N</i>'']bis(pyridine-κ<i>N</i>)(thiocyanato-κ<i>N</i>)ruthenium(II) thiocyanate
• Formula: C33 H23 N9 Ru S2
• Calculated formula: C33 H23 N9 Ru S2
• SMILES: [Ru]12([n]3c4ncccc4ccc3c3[n]1c(ccc3)c1[n]2c2ncccc2cc1)([n]1ccccc1)([n]1ccccc1)N=C=S.[S-]C#N
• Title of publication: Isolation and structural comparison of RuII-dnp complexes [dnp = 2,6-bis(1,8-naphthyridin-2-yl)pyridine] with axially or equatorially coordinating NCS ligands
• Authors of publication: Takase, Tsugiko; Yamanaka, Takashi; Tamura, Chihiro; Oyama, Dai
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 12.6556 ± 0.001 Å
• b: 14.0986 ± 0.0007 Å
• c: 17.4421 ± 0.0014 Å
• α: 90°
• β: 108.535 ± 0.003°
• γ: 90°
• Cell volume: 2950.7 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes