Information card for entry 7054337

Structure parameters

• Formula: C9 H6 B Cl F2 N2
• Calculated formula: C9 H6 B Cl F2 N2
• SMILES: ClC1=c2[n]([B](F)(F)n3c1ccc3)ccc2
• Title of publication: meso-Aryloxy and meso-arylaza linked BODIPY dimers: synthesis, structures and properties
• Authors of publication: Misra, Rajneesh; Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 8
• Pages of publication: 3579
• a: 7.6805 ± 0.0003 Å
• b: 13.5584 ± 0.0004 Å
• c: 9.0977 ± 0.0003 Å
• α: 90°
• β: 101.345 ± 0.004°
• γ: 90°
• Cell volume: 928.88 ± 0.06 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: 0.0263
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054066
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No