Information card for entry 7041754

Structure parameters

• Formula: C12 H18 N4 O
• Calculated formula: C12 H18 N4 O
• SMILES: OCC(n1nc(cc1C)C)n1nc(cc1C)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: 7.4242 ± 0.0002 Å
• b: 8.6729 ± 0.0003 Å
• c: 10.7671 ± 0.0004 Å
• α: 99.558 ± 0.002°
• β: 103.319 ± 0.002°
• γ: 111.723 ± 0.002°
• Cell volume: 602.02 ± 0.04 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No