Information card for entry 2004064

Structure parameters

• Formula: C20 H14 O2
• Calculated formula: C20 H14 O2
• SMILES: O[C@@H]1[C@@H](O)c2cc3ccccc3c3ccc4cccc1c4c23.O[C@H]1[C@H](O)c2cc3ccccc3c3ccc4cccc1c4c23
• Title of publication: 4,5-Dihydrobenzo[<i>a</i>]pyrene-4,5-<i>trans</i>-(<i>e</i>,<i>e</i>)-diol
• Authors of publication: Zacharias, D. E.; Glusker, J. P.; Harvey, R. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2096 - 2098
• a: 9.3901 ± 0.0015 Å
• b: 18.497 ± 0.003 Å
• c: 4.2114 ± 0.0005 Å
• α: 90.65 ± 0.01°
• β: 102.86 ± 0.01°
• γ: 73.09 ± 0.01°
• Cell volume: 681.17 ± 0.18 ų
• Cell temperature: 294 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 significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.058
• Goodness-of-fit parameter for significantly intense reflections: 0.85
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No