Information card for entry 7102162

Structure parameters

• Formula: C11 H14 Fe K N2 O8
• Calculated formula: C11 H14 Fe K N2 O8
• SMILES: [Fe]12345OC(=O)C[N]4(CCC[N]5(CC(=O)O2)CC(=O)O3)CC(=O)O1.[K+]
• Title of publication: [FeIII(tmdta)]–twist-boat/half-chair conformer ratio reliably deduced from DFT-calculated Raman spectra.
• Authors of publication: Meier, Roland; Maigut, Joachim; Kallies, Bernd; Lehnert, Nicolai; Paulat, Florian; Heinemann, Frank W; Zahn, Gernot; Feth, Martin P; Krautscheid, Harald; van Eldik, Rudi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 38
• Pages of publication: 3960 - 3962
• a: 8.7684 ± 0.0007 Å
• b: 12.4703 ± 0.0007 Å
• c: 12.8511 ± 0.001 Å
• α: 90°
• β: 97.577 ± 0.006°
• γ: 90°
• Cell volume: 1392.93 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0238
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No