Information card for entry 2108656

Structure parameters

• Formula: C29 H20 Br3 Mn O4 P2 S
• Calculated formula: C29 H20 Br3 Mn O4 P2 S
• SMILES: [Mn]1(C#[O])(C#[O])(C#[O])(C#[O])[P](SC(Br)(Br)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Title of publication: The X-ray constrained wavefunction of the [Mn(CO)~4~{(C~6~H~5~)~2~P-S-C(Br~2~)-P(C~6~H~5~)~2~}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions
• Authors of publication: Van der Maelen, Juan F.; Ceroni, Mario; Ruiz, Javier
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 15.366 ± 0.002 Å
• b: 16.035 ± 0.002 Å
• c: 14.327 ± 0.001 Å
• α: 90°
• β: 91.21 ± 0.01°
• γ: 90°
• Cell volume: 3529.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes