Information card for entry 4349438

Structure parameters

• Formula: C92.5 H97 Cl2 Fe N3
• Calculated formula: C92.5 H97 Cl2 Fe N3
• Title of publication: Ground State and Excited State Tuning in Ferric Dipyrrin Complexes Promoted by Ancillary Ligand Exchange.
• Authors of publication: Kleinlein, Claudia; Zheng, Shao-Liang; Betley, Theodore A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 5892 - 5901
• a: 14.1719 ± 0.0018 Å
• b: 16.567 ± 0.002 Å
• c: 17.719 ± 0.002 Å
• α: 69.819 ± 0.002°
• β: 83.482 ± 0.002°
• γ: 79.652 ± 0.002°
• Cell volume: 3835.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No