Information card for entry 4322000

Structure parameters

• Formula: C10 H14 Mn O10
• Calculated formula: C10 H14 Mn O10
• SMILES: [Mn]([OH2])([OH2])([OH2])([OH2])([O]=C1C(=O)[C-](C1=O)C)[O]=C1C(=O)[C-](C1=O)C
• Title of publication: First Row Transition Metal Complexes of 1-Methylcyclobutenedione, a Monosubstituted Squarate Ligand
• Authors of publication: Bert D. Alleyne; Hazel-Ann Hosein; Hema Jaggernauth; Lincoln A. Hall; Andrew J. P. White; David J. Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2416 - 2421
• a: 8.8258 ± 0.0008 Å
• b: 16.1527 ± 0.0014 Å
• c: 9.9084 ± 0.0008 Å
• α: 90°
• β: 93.23 ± 0.007°
• γ: 90°
• Cell volume: 1410.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.1058
• Weighted residual factors for significantly intense reflections: 0.0973
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No