Information card for entry 4330944

Structure parameters

• Formula: C16 H12 Br Mn N2 O3 S
• Calculated formula: C16 H12 Br Mn N2 O3 S
• SMILES: Br[Mn]1([N](c2ccccc2SC)=Cc2[n]1cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Syntheses, Structures, and Properties of New Manganese Carbonyls as Photoactive CO-Releasing Molecules: Design Strategies That Lead to CO Photolability in the Visible Region
• Authors of publication: Margarita A. Gonzalez; Samantha J. Carrington; Nicole L. Fry; Jose L. Martinez; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11930 - 11940
• a: 7.7145 ± 0.0006 Å
• b: 8.9929 ± 0.0006 Å
• c: 13.6094 ± 0.001 Å
• α: 93.746 ± 0.001°
• β: 95.547 ± 0.001°
• γ: 106.169 ± 0.001°
• Cell volume: 898.36 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No