Information card for entry 4088012

Structure parameters

• Formula: C39 H66 N2 P2 Ru
• Calculated formula: C39 H66 N2 P2 Ru
• SMILES: [Ru]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C#N)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C#N)#[C]
• Title of publication: Ligand Sphere Conversions in Terminal Carbide Complexes
• Authors of publication: Morsing, Thorbjørn J.; Reinholdt, Anders; Sauer, Stephan P. A.; Bendix, Jesper
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 100
• a: 13.987 ± 0.0008 Å
• b: 14.995 ± 0.0009 Å
• c: 20.228 ± 0.0011 Å
• α: 90°
• β: 112.449 ± 0.002°
• γ: 90°
• Cell volume: 3921 ± 0.4 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No