Information card for entry 7028968

Structure parameters

• Formula: C114 H140 Cl Mn6 N20 O20
• Calculated formula: C114 H140 Cl Mn6 N20 O20
• SMILES: c12c(cccc1)C(=[N]1O[Mn]34([N](=C(c5c(O4)cccc5)N)O[Mn]45([N](O[Mn]1([n]1ccc(cc1)C(C)(C)C)([O]34)O2)=C(N)c1ccccc1O5)[n]1ccc(cc1)C(C)(C)C)([n]1ccc(cc1)C(C)(C)C)[OH2])N.[O-]Cl(=O)(=O)=O.c1cc(ccn1)C(C)(C)C.c12c(cccc1)C(=[N]1O[Mn]34([N](O[Mn]56(N(O[Mn]1([n]1ccc(cc1)C(C)(C)C)([O]35)O2)=C(N)c1c(O6)cccc1)[n]1ccc(cc1)C(C)(C)C)=C(c1c(O4)cccc1)N)([n]1ccc(cc1)C(C)(C)C)[OH2])N.c1cc(ccn1)C(C)(C)C
• Title of publication: A family of cationic oxime-based hexametallic manganese(iii) single-molecule magnets.
• Authors of publication: Martínez-Lillo, José; Dolan, Neil; Brechin, Euan K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4408 - 4414
• a: 20.8577 ± 0.0005 Å
• b: 14.8207 ± 0.0003 Å
• c: 22.7739 ± 0.0006 Å
• α: 90°
• β: 95.55 ± 0.002°
• γ: 90°
• Cell volume: 7007 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No