Information card for entry 7023450

Structure parameters

• Formula: C11 H11 B F2 N2 O
• Calculated formula: C11 H11 B F2 N2 O
• SMILES: [B]1(F)(F)[n]2cccc2=C(OCC)c2n1ccc2
• 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: 7.7544 ± 0.0003 Å
• b: 11.5491 ± 0.0006 Å
• c: 12.78 ± 0.0005 Å
• α: 89.693 ± 0.004°
• β: 72.353 ± 0.003°
• γ: 78.713 ± 0.004°
• Cell volume: 1067.79 ± 0.08 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: 0.0373
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No