Information card for entry 4082919

Structure parameters

• Formula: C58 H44 F2 O4 P2 Ru
• Calculated formula: C58 H44 F2 O4 P2 Ru
• Title of publication: Computational Discovery of Stable Transition-Metal Vinylidene Complexes
• Authors of publication: Pickup, Oliver J. S.; Khazal, Iman; Smith, Elizabeth J.; Whitwood, Adrian C.; Lynam, Jason M.; Bolaky, Keshan; King, Timothy C.; Rawe, Benjamin W.; Fey, Natalie
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1751
• a: 18.4523 ± 0.0006 Å
• b: 16.6112 ± 0.0007 Å
• c: 15.329 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4698.6 ± 0.3 ų
• Cell temperature: 109.9 ± 0.4 K
• Ambient diffraction temperature: 109.9 ± 0.4 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: 0.0695
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No