Information card for entry 4132583

Structure parameters

• Formula: C65 H85 Co K N O
• Calculated formula: C65 H85 Co K N O
• SMILES: [Co]123456([C]7(=[N](c8c(cccc8c8c(cc(cc8C(C)C)C(C)C)C(C)C)c8c(C(C)C)cc(cc8C(C)C)C(C)C)[K]7[O](CC)CC)[C]1(c1ccccc1)=[CH]4c1ccccc1)[c]1([c]6([c]2([c]3([c]51C)C)C)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: 11.4478 ± 0.0006 Å
• b: 12.1071 ± 0.0007 Å
• c: 21.3849 ± 0.0012 Å
• α: 82.679 ± 0.003°
• β: 86.994 ± 0.003°
• γ: 81.566 ± 0.003°
• Cell volume: 2906.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1134
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No