Information card for entry 4000708

Structure parameters

• Formula: C23 H25 N9
• Calculated formula: C23 H25 N9
• SMILES: c1(/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)ccc([NH+](CCN=N#N)CC)cc1.N#N=[N-]
• 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: 10.92 ± 0.005 Å
• b: 14 ± 0.005 Å
• c: 15.753 ± 0.005 Å
• α: 90°
• β: 106.259 ± 0.005°
• γ: 90°
• Cell volume: 2312 ± 1.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• 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: 0.1901
• Residual factor for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections: 0.3538
• Weighted residual factors for significantly intense reflections: 0.3209
• Weighted residual factors for all reflections included in the refinement: 0.3538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1518
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No