Information card for entry 4001168

Structure parameters

• Formula: C20 H26 N2 O
• Calculated formula: C20 H26 N2 O
• SMILES: c1(c(cc(cc1/C=N/c1ncccc1)C(C)(C)C)C(C)(C)C)O
• Title of publication: Structural, Optical, and Theoretical Studies of a Thermochromic Organic Crystal with Reversibly Variable Second Harmonic Generation
• Authors of publication: Sliwa, Michel; Spangenberg, Arnaud; Malfant, Isabelle; Lacroix, Pascal G.; Métivier, Rémi; Pansu, Robert B.; Nakatani, Keitaro
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 12
• Pages of publication: 4062
• a: 15.599 ± 0.005 Å
• b: 15.599 ± 0.005 Å
• c: 6.246 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 1316.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No