Information card for entry 4107939

Structure parameters

• Formula: C52 H30 N4
• Calculated formula: C52 H30 N4
• SMILES: n1c2c(nc3c4cccc5c4c4c(c13)cccc4c1nc3c(nc51)cc(c(c3)c1ccccc1)c1ccccc1)cc(c(c2)c1ccccc1)c1ccccc1
• Title of publication: Pyrazine-Containing Acene-Type Molecular Ribbons with up to 16 Rectilinearly Arranged Fused Aromatic Rings
• Authors of publication: Baoxiang Gao; Ming Wang; Yanxiang Cheng; Lixiang Wang; Xiabin Jing; Fosong Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8297 - 8306
• a: 9.672 ± 0.003 Å
• b: 11.878 ± 0.004 Å
• c: 16.649 ± 0.005 Å
• α: 89.894 ± 0.006°
• β: 80.073 ± 0.006°
• γ: 73.924 ± 0.006°
• Cell volume: 1808.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2117
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0941
• 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