Information card for entry 7020881

Structure parameters

• Formula: C44 H50 Mn8 N40 O35
• Calculated formula: C44 H36 Mn8 N40 O35
• SMILES: [Mn]12345[O]67[Mn]89%10%11[O]%12%13[Mn]%14%156([O]61[Mn]1%12([O]28[Mn]28%12([O]=C(C(=[N]2O%11)C#N)N)([O]=C(C(=[N]8O3)C#N)N)[O]=C(C(=[N]%12O1)C#N)N)(O[N]1[Mn]23%13([O]=C(C=1C#N)N)([O]=C(C(=[N]2O%10)C#N)N)[O]=C(C(=[N]3O%14)C#N)N)O[N]1[Mn]236([O]=C(C=1C#N)N)([O]=C(C(=[N]2O%15)C#N)N)[O]=C(C(=[N]3O4)C#N)N)O[N]1[Mn]237([O]=C(C(=[N]2O9)C#N)N)([O]=C(C=1C#N)N)[O]=C(C(=[N]3O5)C#N)N.O.O.O.O.O.O.O.N#CC.N#CC.N#CC.N#CC
• Title of publication: Structure and magnetism of a mixed-valence octanuclear manganese(ii/iii) cluster derived from carbamoylcyanonitrosomethanide (ccnm).
• Authors of publication: Razali, Mohd R.; Chesman, Anthony S. R.; Chilton, Nicholas F.; Langley, Stuart K.; Moubaraki, Boujemaa; Murray, Keith S.; Deacon, Glen B.; Batten, Stuart R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1400 - 1405
• a: 15.829 ± 0.003 Å
• b: 25.054 ± 0.005 Å
• c: 21.256 ± 0.004 Å
• α: 90°
• β: 100.61 ± 0.03°
• γ: 90°
• Cell volume: 8286 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71082 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No