Information card for entry 7031012

Structure parameters

• Formula: C20 H18 F12 N4 O2 P2 Ru
• Calculated formula: C20 H18 F12 N4 O2 P2 Ru
• SMILES: [Ru]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1)(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 11.967 ± 0.006 Å
• b: 13.361 ± 0.007 Å
• c: 15.789 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2525 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No