Information card for entry 7030381

Structure parameters

• Formula: C21 H22 Br I Mn N5 O4
• Calculated formula: C21 H22 Br I Mn N5 O4
• SMILES: C(#[O])[Mn]12(C#[O])(C#[O])[NH](CC(n3ccc[n]13)n1ccc[n]21)Cc1ccc(cc1)I.CC(=O)C.[Br-]
• 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: 9.8908 ± 0.0003 Å
• b: 11.9141 ± 0.0004 Å
• c: 12.187 ± 0.0003 Å
• α: 98.487 ± 0.002°
• β: 110.618 ± 0.003°
• γ: 106.055 ± 0.003°
• Cell volume: 1242.87 ± 0.08 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0246
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No