Information card for entry 4333051

Structure parameters

• Formula: C90 H77 Mn7 N8 O25
• Calculated formula: C90 H77 Mn7 N8 O25
• SMILES: [Mn]1234([O]=C(O[Mn]5678[O]1[Mn]19%10([O]=C(O2)c2ccccc2)OC(=[O][Mn]2%11%12(OC(=[O]5)c5ccccc5)[O]589[Mn]89([O]=C(O6)c6ccccc6)([O]7C)[O]6[Mn]75([O]=C(O1)c1ccccc1)(OC(=[O][Mn]6([O]27)([O]=C(O%11)c1ccccc1)(OC(=[O]8)c1ccccc1)[O]%129)c1ccccc1)[O]%10C)c1ccccc1)c1ccccc1)[n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1.N#CC.N#CC.C(#N)C.N#CC.N#CC
• Title of publication: [Mn7O5(OR)2(O2CPh)9(terpy)] (R = Me, CH2Ph) Complexes with a Fused Cubane/Butterfly Core and anS= 6 Ground-State Spin
• Authors of publication: Mishra, Abhudaya; Wernsdorfer, Wolfgang; Abboud, Khalil A.; Christou, George
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10197 - 10206
• a: 15.9564 ± 0.0013 Å
• b: 16.5066 ± 0.0014 Å
• c: 20.5637 ± 0.0017 Å
• α: 110.824 ± 0.002°
• β: 110.666 ± 0.002°
• γ: 95.156 ± 0.002°
• Cell volume: 4590.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No