Information card for entry 7708352

Structure parameters

• Formula: C56 H86 Co Mg N2 O P4
• Calculated formula: C56 H85 Co Mg N2 O P4
• SMILES: [Co]123456([P]7([Mg]8([O]9CCCC9)[N](c9c(CC)cccc9CC)=C(C)C=C(N8c8c(CC)cccc8CC)C)=[C]5([P]1=[C]67C(C)(C)C)C(C)(C)C)[P]1=[C]3([P]2=[C]41C(C)(C)C)C(C)(C)C.c1cccc(C)c1
• Title of publication: Low-oxidation state cobalt‒magnesium complexes: ion-pairing and reactivity
• Authors of publication: Kelly, John A.; Gramüller, Johannes; Gschwind, Ruth M.; Wolf, Robert
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 21.8957 ± 0.0008 Å
• b: 12.5578 ± 0.0004 Å
• c: 41.1155 ± 0.0011 Å
• α: 90°
• β: 96.235 ± 0.003°
• γ: 90°
• Cell volume: 11238.3 ± 0.6 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No