Information card for entry 7007596

Structure parameters

• Common name: Fe(LH3-x) complex (I,I3)1.38
• Chemical name: Fe(LH3-x) complex (I,I3)1.38
• Formula: C18 H23.39 Fe I2.63 N10
• Calculated formula: C18 H23.39 Fe I2.6256 N10
• Title of publication: A DFT computational study of spin crossover in iron(III) and iron(II) tripodal imidazole complexes. A comparison of experiment with calculations.
• Authors of publication: Brewer, Greg; Olida, Myro Joy; Schmiedekamp, Ann M.; Viragh, Carol; Zavalij, Peter Y.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 47
• Pages of publication: 5617 - 5629
• a: 11.9397 ± 0.0005 Å
• b: 11.9397 ± 0.0005 Å
• c: 35.951 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4438.4 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No