Information card for entry 4000711

Structure parameters

• Formula: C27 H31 N3 O4
• Calculated formula: C27 H31 N3 O4
• SMILES: N(c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)cc1)(CCOC(=O)C)CCOC(=O)C
• Title of publication: Near-Infrared Solid-State Emitters Based on Isophorone: Synthesis, Crystal Structure and Spectroscopic Properties.†
• Authors of publication: Massin, Julien; Dayoub, Wissam; Mulatier, Jean-Christophe; Aronica, Christophe; Bretonnière, Yann; Andraud, Chantal
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 3
• Pages of publication: 862
• a: 17.727 ± 0.005 Å
• b: 17.596 ± 0.005 Å
• c: 8.291 ± 0.005 Å
• α: 90°
• β: 91.537 ± 0.005°
• γ: 90°
• Cell volume: 2585.2 ± 1.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.2045
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.6887
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No