Information card for entry 7031562

Structure parameters

• Formula: C25 H18 B F2 N3
• Calculated formula: C25 H18 B F2 N3
• SMILES: [B]1(F)(F)[n]2cccc2=C(c2n1ccc2)C#Cc1cc2n(c3c(c2cc1)cccc3)CC
• Title of publication: Carbazole-BODIPY conjugates: design, synthesis, structure and properties.
• Authors of publication: Misra, Rajneesh; Jadhav, Thaksen; Dhokale, Bhausaheb; Gautam, Prabhat; Sharma, Rekha; Maragani, Ramesh; Mobin, Shaikh M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 34
• Pages of publication: 13076
• a: 5.524 ± 0.0003 Å
• b: 13.3635 ± 0.0008 Å
• c: 27.7672 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2049.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No