Information card for entry 4025912

Structure parameters

• Formula: C30 H27 N7 O8
• Calculated formula: C30 H28 N7 O8
• 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: 7.4785 ± 0.0016 Å
• b: 33.557 ± 0.007 Å
• c: 10.974 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2754 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No