Information card for entry 7002641

Structure parameters

• Formula: C39 H53 Mn3 N4 O16
• Calculated formula: C39 H53 Mn3 N4 O16
• SMILES: [Mn]123([O]4[Mn]5(Oc6c(C(=[N]5O[Mn]54(Oc4c(C(=[N]5O1)C)cccc4)([OH]C)[OH]C)C)cccc6)(O[N]2=C(c1c(O3)cccc1)C)([OH]C)[OH]C)([OH]C)OC(=O)C.c1(c(cccc1)O)/C(=N/O)C
• 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: 15.0333 ± 0.0007 Å
• b: 8.677 ± 0.0004 Å
• c: 16.8357 ± 0.0008 Å
• α: 90°
• β: 99.936 ± 0.003°
• γ: 90°
• Cell volume: 2163.18 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.0401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No