Information card for entry 7002647

Structure parameters

• Formula: C54 H66 Cl Mn3 N6 O11
• Calculated formula: C54 H66 Cl Mn3 N6 O11
• SMILES: c12ccccc2C(CC)=[N]2[Mn]3(O1)([n]1ccc(C(C)(C)C)cc1)O[N]1=C(c4c(cccc4)O[Mn]41([O]3[Mn]1(Oc3ccccc3C(CC)=[N]1O4)([n]1ccc(cc1)C(C)(C)C)O2)[n]1ccc(cc1)C(C)(C)C)CC.[O-]Cl(=O)(=O)=O
• Title of publication: Twisting, bending, stretching: strategies for making ferromagnetic [MnIII3] triangles
• Authors of publication: Inglis, Ross; Taylor, Stephanie M.; Jones, Leigh F.; Papaefstathiou, Giannis S.; Perlepes, Spyros P.; Datta, Saiti; Hill, Stephen; Wernsdorfer, Wolfgang; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 42
• Pages of publication: 9157
• a: 19.5188 ± 0.0015 Å
• b: 19.5188 ± 0.0015 Å
• c: 50.368 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16618 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7379
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No