Information card for entry 7041757

Structure parameters

• Formula: C15 H18 Br Mn N4 O4
• Calculated formula: C15 H18 Br Mn N4 O4
• SMILES: [Mn]12([OH]CC(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(C#[O])(C#[O])C#[O].[Br-]
• Title of publication: Synthesis and solution stability of water-soluble κ(2)N,κO-bis(3,5-dimethylpyrazolyl)ethanol manganese(i) tricarbonyl bromide (CORM-ONN1).
• Authors of publication: Mede, Ralf; Traber, Juliane; Klein, Moritz; Görls, Helmar; Gessner, Guido; Hoffmann, Patrick; Schmitt, Michael; Popp, Jürgen; Heinemann, Stefan H.; Neugebauer, Ute; Westerhausen, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 1684 - 1693
• a: 13.8488 ± 0.0002 Å
• b: 11.0641 ± 0.0003 Å
• c: 11.6952 ± 0.0002 Å
• α: 90°
• β: 98.38 ± 0.001°
• γ: 90°
• Cell volume: 1772.86 ± 0.06 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No