Information card for entry 4072995

Structure parameters

• Formula: C46 H73 Cl6 D4 F P2 Ru
• Calculated formula: C46 H77 Cl6 F P2 Ru
• SMILES: [Ru]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(Cl)(Cl)(F)#Cc1ccc(cc1)C.ClCCl.ClCCl
• Title of publication: Synthesis, Structure, and Reactivity of Four-, Five-, and Six-Coordinate Ruthenium Carbyne Complexes
• Authors of publication: Caskey, Stephen R.; Stewart, Michael H.; Ahn, Yi Joon; Johnson, Marc J. A.; Rowsell, Jesse L. C.; Kampf, Jeff W.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 1912
• a: 13.721 ± 0.003 Å
• b: 17.724 ± 0.004 Å
• c: 20.827 ± 0.005 Å
• α: 90°
• β: 92.642 ± 0.004°
• γ: 90°
• Cell volume: 5060 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0828
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No