Information card for entry 7030382

Structure parameters

• Formula: C18 H14 F6 I Mn N5 O3 P
• Calculated formula: C18 H14 F6 I Mn N5 O3 P
• SMILES: C(#[O])[Mn]12(C#[O])(C#[O])[N](CC(n3ccc[n]13)n1ccc[n]21)=Cc1ccc(cc1)I.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: New modular manganese(i) tricarbonyl complexes as PhotoCORMs: in vitro detection of photoinduced carbon monoxide release using COP-1 as a fluorogenic switch-on probe.
• Authors of publication: Pai, Sandesh; Hafftlang, Maryam; Atongo, George; Nagel, Christoph; Niesel, Johanna; Botov, Svetlana; Schmalz, Hans-Günther; Yard, Benito; Schatzschneider, Ulrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 23
• Pages of publication: 8664 - 8678
• a: 14.7315 ± 0.0007 Å
• b: 11.1201 ± 0.0003 Å
• c: 15.6814 ± 0.0007 Å
• α: 90°
• β: 116.031 ± 0.006°
• γ: 90°
• Cell volume: 2308.3 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 8
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0694
• 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