Information card for entry 1505759

Structure parameters

• Formula: C22 H26 N3 O2 S
• Calculated formula: C44 H52 N6 O4 S2
• SMILES: CCN(C(=O)c1cc(cc(n1)C(=O)N(CC)CC)c1ccc(s1)c1ccc(cc1)c1ccc(s1)c1cc(nc(c1)C(=O)N(CC)CC)C(=O)N(CC)CC)CC
• Title of publication: Phenylthiophene-dipicolinic acid-based emitters with strong solution blue and solid state green emission.
• Authors of publication: de Bettencourt-Dias, Ana; Poloukhtine, Andrei
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 51
• Pages of publication: 25638 - 25645
• a: 15.224 ± 0.003 Å
• b: 8.9383 ± 0.0018 Å
• c: 17.234 ± 0.003 Å
• α: 90°
• β: 114.36 ± 0.03°
• γ: 90°
• Cell volume: 2136.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1055
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No