Information card for entry 1516667

Structure parameters

• Common name: 4b
• Chemical name: bromo(pentacarbonyl)manganese(I)
• Formula: C5 Br Mn O5
• Calculated formula: C5 Br Mn O5
• SMILES: Br[Mn](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Multi-step and multi-component organometallic synthesis in one pot using orthogonal mechanochemical reactions
• Authors of publication: Hernández, José G.; Butler, Ian S.; Friščić, Tomislav
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 3576
• a: 11.7723 ± 0.0015 Å
• b: 11.5071 ± 0.0015 Å
• c: 6.1089 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 827.54 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No