Information card for entry 4125863

Structure parameters

• Formula: C34 H28 B2 Br4 F8 Fe N6 O
• Calculated formula: C34 H28 B2 Br4 F8 Fe N6 O
• Title of publication: A Synthetically Tunable System To Control MLCT Excited-State Lifetimes and Spin States in Iron(II) Polypyridines.
• Authors of publication: Fatur, Steven M.; Shepard, Samuel G.; Higgins, Robert F.; Shores, Matthew P.; Damrauer, Niels H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 12
• Pages of publication: 4493 - 4505
• a: 21.1642 ± 0.0012 Å
• b: 16.9913 ± 0.001 Å
• c: 23.7983 ± 0.0013 Å
• α: 90°
• β: 112.85 ± 0.0019°
• γ: 90°
• Cell volume: 7886.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.96 K
• Number of distinct elements: 8
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No