Information card for entry 4072246

Structure parameters

• Formula: C27 H22 N8 O Ru
• Calculated formula: C27 H22 N8 O Ru
• SMILES: [Ru]123(Nc4c(cccc4)N1)(n1c4c(nc1c1[n]3c(c3n2c2c(n3)cccc2)ccc1)cccc4)[N]#CC.O
• Title of publication: Reduction of Coordinated Acetonitrile to Ethylamine in a Ruthenium Complex byp-Phenylenediamine or Hydroquinone
• Authors of publication: Singh, Amardeep; Pramanik, Avijit; Das, Gopal; Mondal, Biplab
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6403
• a: 9.0095 ± 0.0006 Å
• b: 16.9233 ± 0.0012 Å
• c: 16.3307 ± 0.0012 Å
• α: 90°
• β: 100.047 ± 0.002°
• γ: 90°
• Cell volume: 2451.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0773
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No