Information card for entry 2006931

Structure parameters

• Formula: C20 H12 O3
• Calculated formula: C20 H12 O3
• SMILES: O=C1C2c3ccccc3C(c3ccccc23)C21C(=O)C=CC2=O
• Title of publication: Photochemistry of Triptycene-1,4-quinone
• Authors of publication: Fu, Tai Y.; Gamlin, Janet N.; Olovsson, Gunnar; Scheffer, John R.; Trotter, James; Young, Dean T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 116 - 119
• a: 12.274 ± 0.003 Å
• b: 7.957 ± 0.003 Å
• c: 15.444 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1508.3 ± 0.7 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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 significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No