Information card for entry 4330947

Structure parameters

• Common name: [Mn(qmtpm)(CO)3Br]
• Formula: C20 H14 Br Mn N2 O3 S
• Calculated formula: C20 H14 Br Mn N2 O3 S
• SMILES: Br[Mn]1([N](c2ccccc2SC)=Cc2[n]1c1c(cccc1)cc2)(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: 10.017 ± 0.0008 Å
• b: 11.5945 ± 0.001 Å
• c: 17.2755 ± 0.0014 Å
• α: 90°
• β: 100.09 ± 0.001°
• γ: 90°
• Cell volume: 1975.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No