Information card for entry 4079614

Structure parameters

• Formula: C54 H38 Mo O2
• Calculated formula: C54 H38 Mo O2
• SMILES: [Mo]123456789([C]%10(=O)[C]1(=[C]2([C]3(=[C]4%10c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)([C]1(=[CH]8[CH]7([CH]6=[C]51c1ccccc1)=[CH]9c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Oligomerization of Phenylacetylene to Coordinated 2,3,6-Triphenylfulvene in Molybdenum Tetracyclone Complexes
• Authors of publication: Adams, Harry; Brown, Patrick; Cook, Elizabeth S.; Hanson, Robert J.; Morris, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 21
• Pages of publication: 7622
• a: 19.304 ± 0.002 Å
• b: 12.9649 ± 0.0017 Å
• c: 31.376 ± 0.004 Å
• α: 90°
• β: 96.953 ± 0.003°
• γ: 90°
• Cell volume: 7794.9 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1847
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No