Information card for entry 7229353

Structure parameters

• Formula: C82 H134 Mn6 N12 O32 S2
• Calculated formula: C82 H134 Mn6 N12 O32 S2
• SMILES: c12c(cccc2)C(=[N]2O[Mn]34([N]([O]5[Mn]67([O]3[Mn]2([O]1)(O[N]6=C(c1c(O7)cccc1)N)([OH]CC)[OH]CC)([OH]CC)[O]1[N]2=C(N)c3c(O[Mn]62([O]2[Mn]751([N](O[Mn]12(Oc2c(cccc2)C(=[N]1O6)N)([OH]CC)[OH]CC)=C(c1c(O7)cccc1)N)[OH]CC)OC(=O)CCCCCSC(=O)C)cccc3)=C(N)c1c(O4)cccc1)OC(=O)CCCCCSC(=O)C)N.C(C)O.C(C)O.CCO.C(C)O.C(C)O.C(C)O
• Title of publication: Thioester-functionalised and oxime-based hexametallic manganese(iii) single-molecule magnets
• Authors of publication: Rojas-Dotti, Carlos; Martínez-Lillo, José
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 77
• Pages of publication: 48841
• a: 15.9928 ± 0.0004 Å
• b: 13.5588 ± 0.0004 Å
• c: 23.5059 ± 0.0006 Å
• α: 90°
• β: 97.227 ± 0.002°
• γ: 90°
• Cell volume: 5056.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No