Information card for entry 4314899

Structure parameters

• Formula: C45 H75 Br2 Mn5 N24 O7
• Calculated formula: C45 H75 Br2 Mn5 N24 O7
• SMILES: c12ccccc1C=[N]1[Mn]345([N](=N#N)[Mn]6([N](=N#N)[Mn]789([N](=N#N)[Mn]([N]3=N#N)([N](=N#N)[Mn]3([N]6=N#N)([N](=Cc6c(cccc6)O3)O9)([O]47)O1)Br)[N](=Cc1c(cccc1)O8)O5)Br)O2.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
• Title of publication: Large Spin-State Changes in Isostructural Cyanate- and Azide-Bridged Mn3IIIMn2II Single-Molecule Magnets
• Authors of publication: Patrick L. Feng; Casey J. Stephenson; Asma Ajmad; Gavin Ogawa; Enrique del Barco; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1304 - 1306
• a: 13.481 ± 0.005 Å
• b: 13.481 ± 0.005 Å
• c: 60.88 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9582 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No