Information card for entry 4130014

Structure parameters

• Formula: C24 H21 B F4 Fe N5 O S
• Calculated formula: C24 H21 B F4 Fe N5 O S
• Title of publication: Photoinitiated Reactivity of a Thiolate-Ligated, Spin-Crossover Nonheme {FeNO}(7) Complex with Dioxygen.
• Authors of publication: McQuilken, Alison C.; Matsumura, Hirotoshi; Dürr, Maximilian; Confer, Alex M.; Sheckelton, John P.; Siegler, Maxime A.; McQueen, Tyrel M.; Ivanović-Burmazović, Ivana; Moënne-Loccoz, Pierre; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 9
• Pages of publication: 3107 - 3117
• a: 11.72284 ± 0.00019 Å
• b: 14.8569 ± 0.0002 Å
• c: 28.5647 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4974.97 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No