Information card for entry 4079615

Structure parameters

• Formula: C58 H46 Cl2 Mo O2
• Calculated formula: C58 H46 Cl2 Mo O2
• SMILES: [Mo]123456789([C]%10(=O)[C]1(=[C]2([C]3(=[C]4%10c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)([C]1(=[CH]8[C]7([CH]6=[C]51c1ccc(cc1)C)=[CH]9c1ccc(cc1)C)c1ccc(cc1)C)C#[O].ClCCl
• 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: 12.2922 ± 0.0011 Å
• b: 12.6307 ± 0.0012 Å
• c: 18.1414 ± 0.0019 Å
• α: 106.951 ± 0.006°
• β: 90.423 ± 0.006°
• γ: 108.238 ± 0.005°
• Cell volume: 2543.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No