Information card for entry 7102165

Structure parameters

• Formula: C11 H19 Fe N3 O8.5
• Calculated formula: C11 H19 Fe N3 O8.5
• 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: 8.6446 ± 0.0013 Å
• b: 11.0545 ± 0.001 Å
• c: 16.837 ± 0.003 Å
• α: 90°
• β: 103.859 ± 0.009°
• γ: 90°
• Cell volume: 1562.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No