Information card for entry 4115226

Structure parameters

• Formula: C62 H64 Cl2 Mn2 N10 Ni O14
• Calculated formula: C62 H62 Cl2 Mn2 N10 Ni O14
• SMILES: c12ccccc2C=[N]2[Mn]3([N](=Cc4ccccc4O3)C(C)(C2(C)C)C)(O1)O[N]1=Cc2[n](cccc2)[Ni]21([n]1ccccc1)([n]1ccccc1)[N](O[Mn]134[N](=Cc5c(cccc5)O3)C(C)(C)C([N]1=Cc1ccccc1O4)(C)C)=Cc1[n]2cccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Evidence for Single-Chain Magnet Behavior in a MnIII-NiII Chain Designed with High Spin Magnetic Units: A Route to High Temperature Metastable Magnets
• Authors of publication: Rodolphe Clérac; Hitoshi Miyasaka; Masahiro Yamashita; Claude Coulon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 12837 - 12844
• a: 21.14 ± 0.003 Å
• b: 15.975 ± 0.001 Å
• c: 18.6212 ± 0.0004 Å
• α: 90°
• β: 98.0586 ± 0.0004°
• γ: 90°
• Cell volume: 6226.5 ± 1 ų
• Cell temperature: 293.2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.734
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No