Information card for entry 7229352

Structure parameters

• Formula: C68 H98 Mn6 N12 O30 S2
• Calculated formula: C68 H98 Mn6 N12 O30 S2
• SMILES: [N]12=C(c3c(O[Mn]41([O]1[Mn]5([N](=C(c6c(cccc6)O5)N)O[Mn]51(Oc1ccccc1C(=[N]5O4)N)([OH]CC)[OH]CC)(O2)OC(=O)CCSC(=O)C)[OH]CC)cccc3)N.C(C)O.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: 12.614 ± 0.001 Å
• b: 13.1455 ± 0.0009 Å
• c: 14.8732 ± 0.001 Å
• α: 70.674 ± 0.006°
• β: 76.151 ± 0.006°
• γ: 66.098 ± 0.007°
• Cell volume: 2111.8 ± 0.3 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No