Information card for entry 7022097

Structure parameters

• Formula: C25 H19 B F2 Fe N2
• Calculated formula: C25 H19 B F2 Fe N2
• SMILES: [Fe]12345678([c]9(c%10cc%11n([B](F)(F)[n]%12cccc%12=C%11c%11ccccc%11)c%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Donor-acceptor, ferrocenyl substituted BODIPYs with marvelous supramolecular interactions.
• Authors of publication: Dhokale, Bhausaheb; Gautam, Prabhat; Mobin, Shaikh M.; Misra, Rajneesh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1512 - 1518
• a: 10.7269 ± 0.0005 Å
• b: 7.6282 ± 0.0004 Å
• c: 24.6682 ± 0.0012 Å
• α: 90°
• β: 100.154 ± 0.004°
• γ: 90°
• Cell volume: 1986.91 ± 0.17 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: 0.044
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No