Information card for entry 4071047

Structure parameters

• Formula: C37 H32 N O3 P3 S
• Calculated formula: C37 H32 N O3 P3 S
• SMILES: P(=S)(c1ccccc1)(c1ccccc1)CP(c1ccccc1)(c1ccccc1)=NP(=O)(Oc1ccccc1)Oc1ccccc1
• Title of publication: (η6-Arene)−Ruthenium(II) Complexes Containing Methanide and Methandiide Anions of Ph2P(S)CH2P(NR)Ph2: Unprecedented Insertion of Isocyanide into a Ruthenium−Carbene Bond
• Authors of publication: Cadierno, Victorio; Díez, Josefina; García-Álvarez, Joaquín; Gimeno, José
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1809
• a: 16.1548 ± 0.0001 Å
• b: 9.2541 ± 0.0001 Å
• c: 22.0546 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3297.12 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No