Information card for entry 4082898

Structure parameters

• Formula: C25 H20 B F2 Fe N3
• Calculated formula: C25 H20 B F2 Fe N3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1ccc(NC2=c3[n]([B](F)(F)n4c2ccc4)ccc3)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Heteroatom-Connected Ferrocenyl BODIPYs: Synthesis, Structure, and Properties
• Authors of publication: Misra, Rajneesh; Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1867
• a: 20.5133 ± 0.0006 Å
• b: 15.181 ± 0.0004 Å
• c: 14.5953 ± 0.0004 Å
• α: 90°
• β: 110.808 ± 0.003°
• γ: 90°
• Cell volume: 4248.7 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No