Information card for entry 4082901

Structure parameters

• Formula: C25 H19 B F2 Fe N2 O
• Calculated formula: C25 H19 B F2 Fe N2 O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1cc(OC2=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: 11.0633 ± 0.0004 Å
• b: 14.4288 ± 0.0006 Å
• c: 26.8755 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4290.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No