Information card for entry 7022126

Structure parameters

• Formula: C18 H11 B F2 N2 O2
• Calculated formula: C18 H11 B F2 N2 O2
• SMILES: [B]1(F)(F)[n]2cccc2=C2C3=C(O1)c1ccccc1O[C@@H]3n1c2ccc1
• Title of publication: Luminescent N,O-chelated chroman-BF2 complexes: structural variants of BODIPY.
• Authors of publication: Singh, Roop Shikha; Yadav, Mahendra; Gupta, Rakesh Kumar; Pandey, Rampal; Pandey, Daya Shankar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1696 - 1707
• a: 7.5389 ± 0.0005 Å
• b: 9.8159 ± 0.0005 Å
• c: 9.8152 ± 0.0006 Å
• α: 90°
• β: 95.303 ± 0.005°
• γ: 90°
• Cell volume: 723.23 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No