Information card for entry 7026029

Structure parameters

• Formula: C30 H34 Cl2 Mn N6 O8
• Calculated formula: C30 H34 Cl2 Mn N6 O8
• SMILES: [Mn]([n]1ccc(C(=O)N/N=C/c2cccc(c2O)OC)cc1)([n]1ccc(C(=O)N/N=C/c2cccc(c2O)OC)cc1)([OH]C)([OH]C)(Cl)Cl
• Title of publication: Synthesis, characterisation and computational studies on a novel one-dimensional arrangement of Schiff-base Mn3 single-molecule magnet.
• Authors of publication: Lin, Po-Heng; Gorelsky, Serge; Savard, Didier; Burchell, Tara J.; Wernsdorfer, Wolfgang; Clérac, Rodolphe; Murugesu, Muralee
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 33
• Pages of publication: 7650 - 7658
• a: 7.8865 ± 0.0015 Å
• b: 8.9804 ± 0.0015 Å
• c: 12.543 ± 0.002 Å
• α: 69.358 ± 0.002°
• β: 76.853 ± 0.002°
• γ: 77.743 ± 0.002°
• Cell volume: 801 ± 0.2 ų
• Cell temperature: 202 ± 2 K
• Ambient diffraction temperature: 202 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No