Information card for entry 4000709

Structure parameters

• Formula: C23 H26 Cl N3
• Calculated formula: C23 H26 Cl N3
• SMILES: ClCCN(c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C2)C)cc1)CC
• 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: 15.7228 ± 0.0018 Å
• b: 11.5429 ± 0.0012 Å
• c: 23.123 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4196.5 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections: 0.1472
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No