Information card for entry 7127950

Structure parameters

• Formula: C29 H19 N3 O2
• Calculated formula: C29 H19 N3 O2
• SMILES: O=C1/C(=C\Nc2c(/N=C/c3c(O)ccc4ccccc34)ccc(c2)C#N)c2ccccc2C=C1
• Title of publication: New up-conversion luminescence in molecular cyano-substituted naphthylsalophen lanthanide(iii) complexes.
• Authors of publication: Monteiro, Jorge H. S. K.; Hiti, Ethan A.; Hardy, Emily E.; Wilkinson, Grant R.; Gorden, John D.; Gorden, Anne E. V.; de Bettencourt-Dias, Ana
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 20
• Pages of publication: 2551 - 2554
• a: 10.8315 ± 0.0007 Å
• b: 7.1085 ± 0.0004 Å
• c: 27.6783 ± 0.0018 Å
• α: 90°
• β: 90.302 ± 0.004°
• γ: 90°
• Cell volume: 2131.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0949
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No