Information card for entry 4130633

Structure parameters

• Formula: C39 H48 Mn12 O50
• Calculated formula: C39 H48 Mn12 O50
• SMILES: [Mn]12345[O]6[Mn]789%10[O]2[Mn]2%11%12%13[O]1[Mn]1%146([O]72)[O]2[Mn]67%15([O]1[Mn]1%16([O]8[Mn]8([O]9[Mn]9%17([O]%12[Mn]%12([O]%11[Mn]%11%18([O]3[Mn]3([O]4[Mn]2([O]=C(O3)C)(OC(=[O]6)C)([O]=C(O%15)C)[OH2])([O]=C(O%18)C)(OC(=[O]5)C)[O]=C(O%11)C)(OC(=[O]%12)C)[OH2])([O]=C(O9)C)(OC(=[O]%13)C)[O]=C(O%17)C)([O]=C(O8)C)[OH2])([O]=C(O1)C)(OC(=[O]%10)C)[O]=C(O%16)C)([OH2])[O]=C(O7)C)[O]=C(O%14)C.O.c1cccc(c1)C.O
• Title of publication: Narrowing the Zero-Field Tunneling Resonance by Decreasing the Crystal Symmetry of Mn12 Acetate.
• Authors of publication: Espín, Jordi; Zarzuela, Ricardo; Statuto, Nahuel; Juanhuix, Jordi; Maspoch, Daniel; Imaz, Inhar; Chudnovsky, Eugene; Tejada, Javier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 29
• Pages of publication: 9065 - 9068
• a: 13.79 Å
• b: 14.11 Å
• c: 18.58 Å
• α: 92.46°
• β: 97.97°
• γ: 86.84°
• Cell volume: 3572.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2375
• Weighted residual factors for all reflections included in the refinement: 0.2725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No