Information card for entry 7061085

Structure parameters

• Formula: C30 H21 F6 N3 O4
• Calculated formula: C30 H21 F6 N3 O4
• SMILES: N(c1ccccc1)(c1ccccc1)c1ccc(cc1)/C=C(\C#N)c1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• Title of publication: Molecular conformational twist-controlled wide fluorescence tuning and white light emission in a single fluorophore via halochromism
• Authors of publication: Gayathri, Parthasarathy; Nag, Probal; Anand, Neethu; Vennapusa, Sivaranjana Reddy; Pannipara, Mehboobali; Al-Sehemi, Abdullah G.; Moon, Dohyun; Anthony, Savarimuthu Philip
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 47
• Pages of publication: 22450 - 22460
• a: 48.835 ± 0.01 Å
• b: 6.941 ± 0.0014 Å
• c: 15.982 ± 0.003 Å
• α: 90°
• β: 96.68 ± 0.03°
• γ: 90°
• Cell volume: 5380.5 ± 1.9 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No