Information card for entry 4026120

Structure parameters

• Formula: C36.5 H37 Cl1.5 N O4
• Calculated formula: C73 H74 Cl3 N2 O8
• Title of publication: Recognition of Polycyclic Aromatic Hydrocarbons and Their Derivatives by the 1,3-Dinaphthalimide Conjugate of Calix[4]arene: Emission, Absorption, Crystal Structures, and Computational Studies
• Authors of publication: Anilkumar Bandela; Jugun Prakash Chinta; Vijaya Kumar Hinge; Amol G. Dikundwar; Tayur N. Guru Row; Chebrolu P. Rao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1742 - 1750
• a: 16.081 ± 0.004 Å
• b: 25.463 ± 0.007 Å
• c: 17.392 ± 0.003 Å
• α: 90°
• β: 105.22 ± 0.02°
• γ: 90°
• Cell volume: 6872 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3142
• Residual factor for significantly intense reflections: 0.1495
• Weighted residual factors for significantly intense reflections: 0.3077
• Weighted residual factors for all reflections included in the refinement: 0.3992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No