Information card for entry 2011592

Structure parameters

• Formula: C32 H22 O4
• Calculated formula: C32 H22 O4
• SMILES: O1C(OCC2(C1)CC1=C(C2)C(=O)c2ccccc2C1=O)c1c2ccc3c4c2c(cc1)ccc4ccc3
• Title of publication: A spiro-linked pyrene‒naphthoquinone
• Authors of publication: Potenza, Joseph A.; Emge, Thomas J.; Albaneze, Jennifer; Knapp, Spencer; Schugar, Harvey J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1494 - 1495
• a: 16.591 ± 0.002 Å
• b: 8.8487 ± 0.0007 Å
• c: 30.996 ± 0.009 Å
• α: 90 ± 0.016°
• β: 90 ± 0.012°
• γ: 90 ± 0.009°
• Cell volume: 4550.5 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No