Information card for entry 4333052

Structure parameters

• Formula: C102 H85 Mn7 N8 O25
• Calculated formula: C92 H70 Mn7 N3 O25
• SMILES: [Mn]12345[O]=C(O[Mn]6789[O]1[Mn]1%10%11([O]4[Mn]4%12([O]26)([O]=C(O3)c2ccccc2)OC(=[O][Mn]23([O]714[Mn]1([O]=C(O%10)c4ccccc4)(OC(=[O]8)c4ccccc4)([O]9Cc4ccccc4)[O]=C(O[Mn]46([O]21)([O]=C(O3)c1ccccc1)[n]1ccccc1c1[n]4c(ccc1)c1[n]6cccc1)c1ccccc1)([O]%12Cc1ccccc1)[O]=C(O%11)c1ccccc1)c1ccccc1)[O]=C(O5)c1ccccc1)c1ccccc1
• 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: 27.695 ± 0.002 Å
• b: 22.43 ± 0.002 Å
• c: 30.293 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18818 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No