Information card for entry 7025122

Structure parameters

• Formula: C88 H56 Cl4 Co4 N16 O20
• Calculated formula: C88 H56 Cl4 Co4 N16 O20
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Co]12345[n]6ccccc6c6cccc([n]16)C#Cc1cccc6c7[n]([Co]89([n]%10ccccc%10c%10cccc([n]8%10)C#Cc8cccc%10c%11[n]([Co]%12%13([n]%14ccccc%14c%14cccc([n]%12%14)C#Cc%12cccc%14c%15[n]([Co]%16([n]%12%14)([n]%12ccccc%12c%12cccc(C#Cc%14cccc(c%17[n]2cccc%17)[n]3%14)[n]%16%12)(O5)O%13)cccc%15)([n]8%10)O9)cccc%11)([n]16)O4)cccc7
• Title of publication: Structural diversity in manganese, iron and cobalt complexes of the ditopic 1,2-bis(2,2'-bipyridyl-6-yl)ethyne ligand and observation of epoxidation and catalase activity of manganese compounds.
• Authors of publication: Madhu, Vedichi; Ekambaram, Balaraman; Shimon, Linda J. W.; Diskin, Yael; Leitus, Gregory; Neumann, Ronny
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7266 - 7275
• a: 35.107 ± 0.005 Å
• b: 35.107 ± 0.005 Å
• c: 14.585 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17976 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1686
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No