Information card for entry 4115903

Structure parameters

• Formula: C30 H30 Br2 N2 O2
• Calculated formula: C30 H30 Br2 N2 O2
• SMILES: c1c(c2ccccc2)[n+](Cc2ccc(C[n+]3ccccc3c3ccccc3)cc2)ccc1.O.[Br-].O.[Br-]
• Title of publication: Stability of a Minimalist, Aromatic Cluster in Aqueous Mixtures of Fluoro Alcohol
• Authors of publication: Hormuzd R. Mulla; Arthur Cammers-Goodwin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 738 - 739
• a: 9.04 ± 0.002 Å
• b: 7.918 ± 0.002 Å
• c: 19.345 ± 0.004 Å
• α: 90°
• β: 92.17 ± 0.03°
• γ: 90°
• Cell volume: 1383.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.0762
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No