Information card for entry 7002643

Structure parameters

• Formula: C47.5 H68 Mn3 N3 O14.5
• Calculated formula: C46 H64 Mn3 N3 O13
• SMILES: [Mn]123([N](O[Mn]45([O]1[Mn]1([N](O2)=Cc2c(O1)c(C(C)(C)C)ccc2)(O[N]4=Cc1cccc(c1O5)C(C)(C)C)([OH]C)[OH]C)OC(=O)c1cc(cc(c1)C)C)=Cc1c(O3)c(C(C)(C)C)ccc1)([OH]C)[OH]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: 13.0732 ± 0.0005 Å
• b: 13.8072 ± 0.0005 Å
• c: 15.0103 ± 0.0006 Å
• α: 81.204 ± 0.003°
• β: 84.118 ± 0.003°
• γ: 72.351 ± 0.002°
• Cell volume: 2547 ± 0.17 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: 0.1065
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for all reflections: 0.1936
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No