Information card for entry 7002640

Structure parameters

• Formula: C54.5 H44.5 Mn3 N7.5 O9
• Calculated formula: C47 H37 Mn3 N6 O9
• SMILES: [Mn]1234([O]5[Mn]6(O[N]1=Cc1c(O3)cccc1)(Oc1c(C=[N]6O[Mn]35(Oc5c(C=[N]3O2)cccc5)([O]=C(O4)c2ccc3c(c2)cccc3)[n]2ccccc2)cccc1)[n]1ccccc1)[n]1ccccc1
• 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: 10.3147 ± 0.0005 Å
• b: 15.4284 ± 0.0007 Å
• c: 16.115 ± 0.0008 Å
• α: 106.695 ± 0.003°
• β: 101.405 ± 0.003°
• γ: 94.588 ± 0.003°
• Cell volume: 2382.2 ± 0.2 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: 0.1358
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections: 0.2433
• Weighted residual factors for significantly intense reflections: 0.2282
• Weighted residual factors for all reflections included in the refinement: 0.2433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0691
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No