Information card for entry 7022125

Structure parameters

• Formula: C19 H16 N2 O2
• Calculated formula: C19 H16 N2 O2
• SMILES: O=c1c2c(occ1C(c1[nH]ccc1)c1[nH]ccc1)ccc(c2)C
• 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: 15.688 ± 0.005 Å
• b: 22.176 ± 0.005 Å
• c: 8.85 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.392 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2995 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0941
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No