Information card for entry 4070974

Structure parameters

• Formula: C50 H33 Co O
• Calculated formula: C50 H33 Co O
• SMILES: [Co]12345678([C]9(=O)[C]1(=[C]2([C]3(=[C]49c1cccc2ccccc12)c1cccc2ccccc12)c1cccc2ccccc12)c1cccc2ccccc12)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Microwave-Assisted Synthesis of Cyclopentadienyl‒Cobalt Sandwich Complexes from Diaryl Acetylenes
• Authors of publication: Harcourt, Emily M.; Yonis, Shifra R.; Lynch, Daniel E.; Hamilton, Darren G.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1653
• a: 12.4176 ± 0.0004 Å
• b: 21.1018 ± 0.0006 Å
• c: 14.7313 ± 0.0004 Å
• α: 90°
• β: 114.495 ± 0.001°
• γ: 90°
• Cell volume: 3512.68 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0822
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No