Information card for entry 7002648

Structure parameters

• Formula: C57 H48 Cl Mn3 N6 O11
• Calculated formula: C57 H48 Cl Mn3 N6 O11
• SMILES: [Mn]123([n]4cc(ccc4)C)[O]4[Mn]5(O[N]3=C(c3c(O1)cccc3)c1ccccc1)([n]1cc(C)ccc1)Oc1c(cccc1)C(c1ccccc1)=[N]5O[Mn]41(Oc3c(C(=[N]1O2)c1ccccc1)cccc3)([n]1cccc(c1)C).[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: 13.9058 ± 0.0007 Å
• b: 19.411 ± 0.0009 Å
• c: 19.4946 ± 0.0008 Å
• α: 90°
• β: 96.588 ± 0.003°
• γ: 90°
• Cell volume: 5227.3 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0296
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No