Information card for entry 4026121

Structure parameters

• Formula: C177 H172 N4 O19
• Calculated formula: C177 H172 N4 O19
• SMILES: C1c2cc(cc(c2OCCN2C(=O)c3cccc4cccc(C2=O)c34)Cc2cc(cc(c2O)Cc2cc(cc(c2OCCN2C(=O)c3cccc4cccc(C2=O)c34)Cc2cc(cc1c2O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.C1c2cc(cc(c2OCCN2C(=O)c3cccc4cccc(C2=O)c34)Cc2cc(cc(c2O)Cc2cc(cc(c2OCCN2C(=O)c3cccc4cccc(C2=O)c34)Cc2cc(cc1c2O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.c1(cccc2ccccc12)C=O.c1(cccc2ccccc12)C=O.c1(cccc2ccccc12)C=O
• 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: 15.5468 ± 0.0006 Å
• b: 20.2073 ± 0.0009 Å
• c: 24.3136 ± 0.0012 Å
• α: 102.014 ± 0.004°
• β: 90.127 ± 0.004°
• γ: 96.242 ± 0.003°
• Cell volume: 7424.3 ± 0.6 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.352
• Residual factor for significantly intense reflections: 0.1118
• Weighted residual factors for significantly intense reflections: 0.2667
• Weighted residual factors for all reflections included in the refinement: 0.325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No