Information card for entry 4078368

Structure parameters

• Formula: C16 H16 Ru
• Calculated formula: C16 H16 Ru
• SMILES: [Ru]12345678([CH]9=[CH]1[CH]2=[CH]3[CH]4=[CH]5C=C9)[CH]1=[CH]6[CH]7=[CH]8C=CC=C1
• Title of publication: Synthesis, Structure, and Fluxional Behavior of Bis(cyclooctatetraene)ruthenium(0) and Its Derivatives
• Authors of publication: Bennett, Martin A.; Neumann, Horst; Willis, Anthony C.; Ballantini, Valter; Pertici, Paolo; Mann, Brian E.
• Journal of publication: Organometallics
• Year of publication: 1997
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 2868
• a: 12.067 ± 0.002 Å
• b: 12.359 ± 0.002 Å
• c: 16.76 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2499.5 ± 0.7 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.0641
• Goodness-of-fit parameter for all reflections: 1.928
• Goodness-of-fit parameter for significantly intense reflections: 2.481
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No