Information card for entry 4129536

Structure parameters

• Formula: C36 H100 Fe3 N24 O47 S12
• Calculated formula: C36 H100 Fe3 N24 O47 S12
• Title of publication: Easy Excited-State Trapping and Record High TTIESST in a Spin-Crossover Polyanionic Fe(II) Trimer.
• Authors of publication: Gómez, Verónica; Sáenz de Pipaón, Cristina; Maldonado-Illescas, Pilar; Waerenborgh, João Carlos; Martin, Eddy; Benet-Buchholz, Jordi; Galán-Mascarós, José Ramón
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 37
• Pages of publication: 11924 - 11927
• a: 14.2287 ± 0.0005 Å
• b: 15.1581 ± 0.0006 Å
• c: 21.3262 ± 0.0009 Å
• α: 80.378 ± 0.0014°
• β: 84.2804 ± 0.0013°
• γ: 83.7729 ± 0.0014°
• Cell volume: 4492.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2217
• Weighted residual factors for all reflections included in the refinement: 0.2557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No