Information card for entry 4035011

Structure parameters

• Formula: C49 H52 Co2 O4 P2 Si2
• Calculated formula: C49 H52 Co2 O4 P2 Si2
• SMILES: [C]12(=[C]3([Co]41([Co]23([P](C[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O])C#C[Si](C(C)C)(C(C)C)C(C)C)C#CC#C[Si](C)(C)C
• Title of publication: Synthesis of Polyynes Using Dicobalt Masking Groups.
• Authors of publication: Kohn, Daniel R.; Gawel, Przemyslaw; Xiong, Yaoyao; Christensen, Kirsten E.; Anderson, Harry L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2077 - 2086
• a: 11.5356 ± 0.0002 Å
• b: 12.1471 ± 0.0002 Å
• c: 19.7928 ± 0.0003 Å
• α: 76.0952 ± 0.0006°
• β: 81.415 ± 0.0007°
• γ: 64.0407 ± 0.0006°
• Cell volume: 2417.46 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No