Information card for entry 7022098

Structure parameters

• Formula: C15 H10 B Br F2 N2
• Calculated formula: C15 H10 B Br F2 N2
• SMILES: Brc1cn2[B](F)(F)[n]3c(=C(c2c1)c1ccccc1)ccc3
• 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: 10.2069 ± 0.0005 Å
• b: 21.325 ± 0.0009 Å
• c: 13.6329 ± 0.0006 Å
• α: 90°
• β: 110.414 ± 0.005°
• γ: 90°
• Cell volume: 2781 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No