Information card for entry 7041753

Structure parameters

• Formula: C14 H16 Br Mn N4 O3
• Calculated formula: C14 H16 Br Mn N4 O3
• SMILES: C1n2c(cc(C)[n]2[Mn](C#[O])(C#[O])(Br)(C#[O])[n]2c(cc(C)n12)C)C
• 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: 10.0995 ± 0.0002 Å
• b: 14.5864 ± 0.0003 Å
• c: 11.3819 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1676.73 ± 0.06 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No