Information card for entry 4025909

Structure parameters

• Formula: C27 H29 N8 O8.5
• Calculated formula: C27 H26 N8 O8.5
• Title of publication: Syntheses and Properties of Two-Dimensional, Dicationic Nonlinear Optical Chromophores Based on Pyrazinyl Cores
• Authors of publication: Benjamin J. Coe; John Fielden; Simon P. Foxon; Madeleine Helliwell; Inge Asselberghs; Koen Clays; Kurt De Mey; Bruce S. Brunschwig
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8550 - 8563
• a: 19.223 ± 0.001 Å
• b: 10.223 ± 0.001 Å
• c: 13.931 ± 0.001 Å
• α: 90°
• β: 96.79 ± 0.01°
• γ: 90°
• Cell volume: 2718.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1207
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No