Information card for entry 7115271

Structure parameters

• Common name: Twisted Basket Tetramanganese Cluster
• Formula: C73 H69 Mn4 N13
• Calculated formula: C73 H69 Mn4 N13
• SMILES: [Mn]12([n]3ccccc3)[NH]([Mn]3([NH]([Mn]([NH]([Mn]([NH]1c1ccccc1)(N(N3c1ccccc1)c1ccccc1)[n]1ccccc1)c1ccccc1)(N(N2c1ccccc1)c1ccccc1)[n]1ccccc1)c1ccccc1)[n]1ccccc1)c1ccccc1.c1ccncc1
• Title of publication: Preparation of a 'twisted basket'Mn4N8 cluster: a two-hydrogen-atom reduced analogue of the Mn4N8 pinned butterfly
• Authors of publication: Michael R. Gau; Clifton R. Hamilton; Michael J. Zdilla
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7780
• a: 13.6312 ± 0.001 Å
• b: 18.1096 ± 0.0013 Å
• c: 27.002 ± 0.002 Å
• α: 90°
• β: 93.5179 ± 0.0015°
• γ: 90°
• Cell volume: 6653 ± 0.8 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No