Information card for entry 2103724

Structure parameters

• Formula: C88 H70 O28
• Calculated formula: C88 H70 O28
• SMILES: c1cc2ccc3c4c2c(c1)ccc4ccc3.c1cc2ccc3c4c2c(c1)ccc4ccc3.c1cc2ccc3c4c2c(c1)ccc4ccc3.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.CO.CO.CO.CO
• Title of publication: Determination of the structure of 2(benzene-1,3,5-tricarboxylic acid)·1.5(pyrene)·2(methanol) and comparison with that of 2(benzene-1,3,5-tricarboxylic acid)·pyrene·2(ethanol)
• Authors of publication: Herbstein, Frank H.; Kapon, Moshe; Shteiman, Vitaly
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 692 - 696
• a: 9.533 ± 0.0005 Å
• b: 13.54 ± 0.0007 Å
• c: 14.644 ± 0.0009 Å
• α: 93.88 ± 0.002°
• β: 95.02 ± 0.002°
• γ: 90.14 ± 0.003°
• Cell volume: 1878.57 ± 0.18 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: 0.1188
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes