Information card for entry 4316745

Structure parameters

• Formula: C24 H48 Fe3 N6 O18
• Calculated formula: C24.036 H48 Fe3 N6 O18
• Title of publication: Structure Change Associated with the [MII/III1,4,7-Triazacyclononane-N,N',N''-triacetate (TCTA)]-/0 Electron Transfers (M = Mn, Fe, and Ni): Crystal Structure for [FeII(H2O)6][FeII(TCTA)]2
• Authors of publication: Thomas L. Hatfield; Richard J. Staples; David T. Pierce
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9312 - 9320
• a: 12.53 ± 0.003 Å
• b: 12.53 ± 0.003 Å
• c: 12.656 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1720.8 ± 0.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No