Information card for entry 7015706

Structure parameters

• Formula: C16 H17 Mn N4 O5
• Calculated formula: C16 H17 Mn N4 O5
• SMILES: C1(=O)C2(C)n3c(cc(C)[n]3[Mn](C#[O])(C#[O])(C#[O])([n]3c(C)cc(C)n23)O1)C
• Title of publication: Transition metal complexes bearing a 2,2-bis(3,5-dimethylpyrazol-1-yl)propionate ligand: one methyl more matters.
• Authors of publication: Türkoglu, Gazi; Heinemann, Frank W.; Burzlaff, Nicolai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4678 - 4686
• a: 8.2964 ± 0.0006 Å
• b: 9.653 ± 0.0003 Å
• c: 11.393 Å
• α: 105.882 ± 0.004°
• β: 99.171 ± 0.006°
• γ: 104.865 ± 0.003°
• Cell volume: 821.94 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No