Information card for entry 4101273

Structure parameters

• Formula: C8 H5 Mn O3
• Calculated formula: C8 H5 Mn O3
• SMILES: [Mn]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])C#[O]
• Title of publication: Direct crystallographic observation of a coordinatively unsaturated transition-metal complex in situ generated within a self-assembled cage.
• Authors of publication: Kawano, Masaki; Kobayashi, Yasuhiro; Ozeki, Tomoji; Fujita, Makoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 20
• Pages of publication: 6558 - 6559
• a: 10.7492 ± 0.0003 Å
• b: 6.9262 ± 0.0002 Å
• c: 11.6456 ± 0.0003 Å
• α: 90°
• β: 115.72 ± 0.001°
• γ: 90°
• Cell volume: 781.13 ± 0.04 ų
• Cell temperature: 78 ± 2 K
• Ambient diffraction temperature: 78 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No