Information card for entry 4312040

Structure parameters

• Formula: C122 H102 Cl10 Mn9 N58 O56
• Calculated formula: C122 H102 Cl10 Mn9 N58 O56
• SMILES: c1c2C3=N[N]4=C(c5cccc[n]5[Mn]5674[n]4c8cccc4C4=N[N]9=C(N)c%10cccc[n]%10[Mn]%10%119([O]64)[N](=C(c4cccc[n]%104)N)[N]=C4[O]%11[Mn]69%10%11[N](=C(c%12cccc[n]6%12)N)N=C6c%12cccc%13C%14=N[N]%15=C(c%16cccc[n]%16[Mn]%16%17%18%15[n]%15c(cccc%15C%15=N[N]%19=C(N)c%20cccc[n]%20[Mn]%20%21%19([O]7C8=N[N]%20=C(c7cccc[n]%217)N)[O]%17%15)C7[O]%18[Mn]8%15%17([N](N=C%18[O]8[Mn]8%19%20([N](=C(c%21cccc[n]8%21)N)N=C8c([n]2[Mn]([O]35)([n]%12%13)([O]%198)([O]%14%16)[O]%106)cc1)[n]1c(cccc%181)C1[O]%20[Mn]235([N](N=C([O]%112)c2[n]9c4ccc2)=C(N)c2cccc[n]32)[N](=C(c2cccc[n]52)N)N=1)=C(N)c1cccc[n]%151)[N](=C(c1cccc[n]%171)N)N=7)N)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.Cl(=O)(=O)(=O)[O-].O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.C(#N)C.O.O.O
• Title of publication: Mixed Valence Mn(II)/Mn(III) [3 x 3] Grid Complexes: Structural, Electrochemical, Spectroscopic, and Magnetic Properties
• Authors of publication: Laurence K. Thompson; Timothy L. Kelly; Louise N. Dawe; Hilde Grove; Martin T. Lemaire; Judith A. K. Howard; Elinor C. Spencer; Craig J. Matthews; Stuart T. Onions; Simon J. Coles; Peter N. Horton; Michael B. Hursthouse; Mark E. Light
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7605 - 7616
• a: 18.4441 ± 0.0001 Å
• b: 18.4441 ± 0.0001 Å
• c: 24.9935 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8502.41 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No