Information card for entry 4000707

Structure parameters

• Formula: C23 H26 N6
• Calculated formula: C23 H26 N6
• SMILES: C1(/C=C/c2ccc(N(CC)CCN=N#N)cc2)CC(CC(C=1)=C(C#N)C#N)(C)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: 7.671 ± 0.005 Å
• b: 8.752 ± 0.005 Å
• c: 16.741 ± 0.005 Å
• α: 96.328 ± 0.005°
• β: 93.545 ± 0.005°
• γ: 95.462 ± 0.005°
• Cell volume: 1109 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1441
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for all reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7382
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No