Information card for entry 1550814

Structure parameters

• Formula: C19 H19 Br Mn N O3 S2
• Calculated formula: C19 H19 Br Mn N O3 S2
• SMILES: [Mn]1(C#[O])(C#[O])(C#[O])(Br)[NH](CCSc2ccccc2)CC[S]1c1ccccc1
• Title of publication: Synthesis, characterization and biological evaluation of new manganese metal carbonyl compounds that contain sulfur and selenium ligands as a promising new class of CORMs.
• Authors of publication: Amorim, André L; Peterle, Marcos M.; Guerreiro, Ana; Coimbra, Daniel F.; Heying, Renata S.; Caramori, Giovani F.; Braga, Antonio L.; Bortoluzzi, Adailton J.; Neves, Ademir; Bernardes, Gonçalo J L; Peralta, Rosely A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 17
• Pages of publication: 5574 - 5584
• a: 7.9129 ± 0.0003 Å
• b: 20.3755 ± 0.0008 Å
• c: 13.0456 ± 0.0005 Å
• α: 90°
• β: 94.87 ± 0.001°
• γ: 90°
• Cell volume: 2095.74 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0733
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No