Information card for entry 7023448

Structure parameters

• Formula: C21 H15 B F2 Fe N2
• Calculated formula: C21 H15 B F2 Fe N2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#CC1=c2[n]([B](F)(F)n3c1ccc3)ccc2)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Donor-acceptor meso-alkynylated ferrocenyl BODIPYs: synthesis, structure, and properties.
• Authors of publication: Misra, Rajneesh; Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13658 - 13666
• a: 10.4793 ± 0.0002 Å
• b: 7.7033 ± 0.0001 Å
• c: 21.8524 ± 0.0004 Å
• α: 90°
• β: 100.674 ± 0.002°
• γ: 90°
• Cell volume: 1733.52 ± 0.05 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: 0.0296
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No