Information card for entry 4082899

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)c1cc(NC2=c3[n]([B](F)(F)n4c2ccc4)ccc3)ccc1)[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: 11.3486 ± 0.0003 Å
• b: 13.7482 ± 0.0003 Å
• c: 13.9193 ± 0.0004 Å
• α: 88.981 ± 0.002°
• β: 88.659 ± 0.002°
• γ: 69.607 ± 0.002°
• Cell volume: 2034.95 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No