Information card for entry 4330948

Structure parameters

• Formula: C18 H12 Cl Mn N3 O7 S
• Calculated formula: C18 H12 Cl Mn N3 O7 S
• SMILES: [Mn]1([n]2ccccc2C=[N]1c1ccccc1SC)([N]#CC)(C#[O])(C#[O])C#[O].Cl(=O)(=O)(=O)[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: 8.8047 ± 0.0006 Å
• b: 11.2528 ± 0.0008 Å
• c: 12.1033 ± 0.0008 Å
• α: 70.363 ± 0.001°
• β: 77.164 ± 0.001°
• γ: 88.608 ± 0.001°
• Cell volume: 1099.54 ± 0.13 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: 0.0545
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No