Information card for entry 4301187

Structure parameters

• Formula: C47 H32 Fe N4 O5 S2
• Calculated formula: C44 H26 Fe N4 O2 S2
• Title of publication: Preparation and Magnetic Properties of Iron(3+) Spin-Crossover Complexes Bearing a Thiophene Substituent: Toward Multifunctional Metallopolymers
• Authors of publication: Brandon Djukic; Paul A. Dube; Fereidoon Razavi; Takele Seda; Hilary A. Jenkins; James F. Britten; Martin T. Lemaire
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 699 - 707
• a: 14.504 ± 0.006 Å
• b: 17.778 ± 0.007 Å
• c: 16.911 ± 0.008 Å
• α: 90°
• β: 109.377 ± 0.01°
• γ: 90°
• Cell volume: 4114 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0897
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No