Information card for entry 4345197

Structure parameters

• Formula: C19 H15 B F2 Fe N2
• Calculated formula: C19 H15 B F2 Fe N2
• SMILES: [Fe]12345678([c]9(C%10=c%11n(ccc%11)[B](F)(F)[n]%11c%10ccc%11)[cH]1[cH]4[cH]3[cH]29)[cH]1[cH]7[cH]6[cH]8[cH]51
• Title of publication: Synthesis and Characterization of Ferrocenyl Chlorins, 1,1'-Ferrocene-Linked Chlorin Dimers, and their BODIPY Analogues.
• Authors of publication: Arkhypchuk, Anna I.; Orthaber, Andreas; Borbas, K. Eszter
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 3044 - 3054
• a: 7.5121 ± 0.0009 Å
• b: 10.3596 ± 0.0014 Å
• c: 20.254 ± 0.003 Å
• α: 90°
• β: 94.119 ± 0.01°
• γ: 90°
• Cell volume: 1572.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0743
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No