Information card for entry 2215857

Structure parameters

• Chemical name: Tetraethylammonium [12,12-diethyl-2,2,9,9,-tetramethyl-1,4,7,10-tetraza-5,6-benzotridecane- 3,8,11,13-tetraone(4-)]oxidomanganate(V)
• Formula: C29 H46 Mn N5 O5
• Calculated formula: C29 H46 Mn N5 O5
• SMILES: C1(=O)C(C(=O)N2C(C(=O)N3c4ccccc4N4C(=O)C(C)(C)N1[Mn]234=O)(C)C)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Tetraethylammonium [12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetraza-5,6-benzotridecane-3,8,11,13-tetraone(4{-})]oxidomanganate(V)
• Authors of publication: Berggren, Gustav; Kaynak, Filiz Betul; Anderlund, Magnus F.; Eriksson, Lars; Åkermark, Björn
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m2672 - m2673
• a: 11.2606 ± 0.0011 Å
• b: 15.5269 ± 0.0015 Å
• c: 17.7586 ± 0.0017 Å
• α: 90°
• β: 96.024 ± 0.008°
• γ: 90°
• Cell volume: 3087.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1264
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes