Information card for entry 7031011

Structure parameters

• Formula: C21 H18 Br Mn N4 O3
• Calculated formula: C21 H18 Br Mn N4 O3
• SMILES: [Mn]12(C#[O])(C#[O])(C#[O])[N](Cc3ncccc3)(Cc3[n]1cccc3)Cc1[n]2cccc1.[Br-]
• Title of publication: Introducing [Mn(CO)3(tpa-κ(3)N)](+) as a novel photoactivatable CO-releasing molecule with well-defined iCORM intermediates - synthesis, spectroscopy, and antibacterial activity.
• Authors of publication: Nagel, Christoph; McLean, Samantha; Poole, Robert K.; Braunschweig, Holger; Kramer, Thomas; Schatzschneider, Ulrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 9986 - 9997
• a: 12.5855 ± 0.0006 Å
• b: 11.0905 ± 0.0006 Å
• c: 15.626 ± 0.0008 Å
• α: 90°
• β: 107.891 ± 0.001°
• γ: 90°
• Cell volume: 2075.6 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.028
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No