Information card for entry 7102163

Structure parameters

• Common name: guanidinium trimethyldiaminetetracetatoferrate(iii) dihydrate
• Chemical name: guanidinium trimethyldiaminetetracetatoferrate(III) dihydrate
• Formula: C12 H24 Fe N5 O10
• Calculated formula: C12 H24 Fe N5 O10
• 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: 8.8188 ± 0.0004 Å
• b: 10.6119 ± 0.0006 Å
• c: 19.6967 ± 0.0012 Å
• α: 90°
• β: 93.06 ± 0.003°
• γ: 90°
• Cell volume: 1840.67 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No