Information card for entry 4000710

Structure parameters

• Formula: C23 H25 Cl2 N3
• Calculated formula: C23 H25 Cl2 N3
• SMILES: ClCCN(c1ccc(cc1)/C=C/C1=CC(=C(C#N)C#N)CC(C1)(C)C)CCCl
• 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: 9.244 ± 0.005 Å
• b: 10.877 ± 0.005 Å
• c: 13.234 ± 0.005 Å
• α: 70.273 ± 0.005°
• β: 70.515 ± 0.005°
• γ: 65.327 ± 0.005°
• Cell volume: 1108.9 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections: 0.2491
• Weighted residual factors for significantly intense reflections: 0.2331
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8807
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No