Information card for entry 7002644

Structure parameters

• Formula: C49 H65 Mn3 N4 O18
• Calculated formula: C47 H57 Mn3 N4 O16
• SMILES: [Mn]123([O]4[Mn]56([O]=C(c7ccccc7)O[Mn]47(O[N]1=C(c1c(O2)cccc1)CC)([N](O6)=C(c1c(O7)cccc1)CC)[OH2])(Oc1c(C(CC)=[N]5O3)cccc1)[OH]CC[NH+](CCO)CCO)(OC(=O)c1ccccc1)[OH2]
• 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: 13.6577 ± 0.0003 Å
• b: 14.3628 ± 0.0003 Å
• c: 15.5107 ± 0.0003 Å
• α: 76.285 ± 0.001°
• β: 86.271 ± 0.001°
• γ: 73.325 ± 0.001°
• Cell volume: 2831.55 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1574
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9471
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No