Information card for entry 4088254

Structure parameters

• Formula: C28 H26 Fe N2 O2 Ru S
• Calculated formula: C28 H26 Fe N2 O2 Ru S
• SMILES: [Ru]12345678([c]9(/C(=N\NS(=O)(=O)c%10ccc(cc%10)C)[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%10[cH]%13[cH]%14[cH]%15[cH]%16%10)[cH]%11[cH]%17[cH]%12%18)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Competitive NH···Ru/Fe Hydrogen Bonding in Ferrocenyl Ruthenocenyl Tosyl Hydrazone
• Authors of publication: Veit, Philipp; Prantl, Ephraim; Förster, Christoph; Heinze, Katja
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 249
• a: 7.2898 ± 0.0009 Å
• b: 11.3748 ± 0.0014 Å
• c: 29.218 ± 0.004 Å
• α: 90°
• β: 95.627 ± 0.002°
• γ: 90°
• Cell volume: 2411.1 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No