Information card for entry 4132584

Structure parameters

• Formula: C47 H64 Co I2 N
• Calculated formula: C47 H64 Co I2 N
• SMILES: I[Co]1234(I)(C#[N]c5c(cccc5c5c(C(C)C)cc(cc5C(C)C)C(C)C)c5c(cc(C(C)C)cc5C(C)C)C(C)C)[c]5(C)[c]2([c]4([c]1(C)[c]35C)C)C
• Title of publication: A Highly-Reduced Cobalt Terminal Carbyne: Divergent Metal- and α-Carbon-Centered Reactivity.
• Authors of publication: Mokhtarzadeh, Charles C.; Moore, Curtis E.; Rheingold, Arnold L.; Figueroa, Joshua S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 26
• Pages of publication: 8100 - 8104
• a: 23.0483 ± 0.0013 Å
• b: 14.029 ± 0.0009 Å
• c: 27.3737 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8851.1 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No