Information card for entry 4327639

Structure parameters

• Formula: C11 H23 F6 Fe N3 O7 S2
• Calculated formula: C11 H23 F6 Fe N3 O7 S2
• Title of publication: Spin-State Variation in Solid State and Solution of Mononuclear Iron(II) 1,4,7-Trimethyl-1,4,7-triazacyclonane Complexes
• Authors of publication: David W. Blakesley; Sonha C. Payne; Karl S. Hagen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1979 - 1989
• a: 11.253 ± 0.003 Å
• b: 12.624 ± 0.005 Å
• c: 14.683 ± 0.005 Å
• α: 90°
• β: 94.02 ± 0.02°
• γ: 90°
• Cell volume: 2080.7 ± 1.2 ų
• Cell temperature: 211 ± 2 K
• Ambient diffraction temperature: 211 ± 2 K
• Number of distinct elements: 7
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No