Information card for entry 4345833

Structure parameters

• Formula: C27 H21 Cl2 N5 Ru
• Calculated formula: C27 H21 Cl2 N5 Ru
• SMILES: [Ru]123(Cl)([n]4c(cccc4)c4[n]1c(c1[n]2cccc1)ccc4)Nc1c(N3c2ccccc2)cccc1.[Cl-]
• Title of publication: Role of Mediator and Effects of Temperature on ortho-C-N Bond Fusion Reactions of Aniline Using Ruthenium Templates: Isolation and Characterization of New Ruthenium Complexes of the in-Situ-Generated Ligands.
• Authors of publication: Roy, Suman K.; Sengupta, Debabrata; Rath, Santi Prasad; Saha, Tanushri; Samanta, Subhas; Goswami, Sreebrata
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 4966 - 4977
• a: 8.652 ± 0.005 Å
• b: 10.194 ± 0.005 Å
• c: 17.895 ± 0.005 Å
• α: 97.898 ± 0.005°
• β: 93.196 ± 0.005°
• γ: 109.369 ± 0.005°
• Cell volume: 1466.2 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.719
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No