Information card for entry 4115869

Structure parameters

• Common name: [Co4(OH)4(BPAN)2](ClO4)4 (4.4CH3CN).
• Formula: C56 H68 Cl4 Co4 N16 O20
• Calculated formula: C56 H52 Cl4 Co4 N16 O20
• SMILES: c12ccc3ccc4[n]5c3[n]1[Co]136([n]7c(cccc7)CCN3C2)[OH]2[Co]375(N(C4)CCc4[n]3cccc4)[OH]1[Co]1345[n]8c(ccc9ccc%10CN%11CCc%12[n](cccc%12)[Co]2%11([n]%10c89)([OH]64)[OH]75)CN1CCc1[n]3cccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C
• Title of publication: Modeling Carboxylate-Bridged Dinuclear Active Sites in Metalloenzymes Using a Novel Naphthyridine-Based Dinucleating Ligand
• Authors of publication: Chuan He; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 184 - 185
• a: 24.6718 ± 0.0002 Å
• b: 11.072 ± 0.0002 Å
• c: 26.8327 ± 0.0003 Å
• α: 90°
• β: 109.207 ± 0.001°
• γ: 90°
• Cell volume: 6921.78 ± 0.16 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• 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: 0.0999
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No