Information card for entry 7053821

Structure parameters

• Formula: C57 H68 Cl2 N8
• Calculated formula: C57 H68 Cl2 N8
• Title of publication: A new class of bipyrimidine-based octupolar chromophores: synthesis, fluorescent and quadratic nonlinear optical properties
• Authors of publication: Akdas-Kilig, Huriye; Roisnel, Thierry; Ledoux, Isabelle; Le Bozec, Hubert
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1470
• a: 17.5345 ± 0.0015 Å
• b: 15.2814 ± 0.0014 Å
• c: 20.3953 ± 0.0018 Å
• α: 90°
• β: 96.35 ± 0.005°
• γ: 90°
• Cell volume: 5431.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No