Information card for entry 2016008

Structure parameters

• Chemical name: 1^9^,14-dioxa-1(2,10)-anthracena-2(1,2)-benzenacyclotetradecaphane- 1^7^,3(5^9^H)-dione
• Formula: C31 H32 O5
• Calculated formula: C31 H32 O5
• SMILES: O1c2c3C(=C4C1=CC(=O)C=C4)c1ccccc1C(=O)OCCCCCCCCCCCOc(cc3)c2
• Title of publication: A fluoresceinophane: 1^9^,4,16-trioxa-1(2,10)-anthracena-2(1,2)-benzenacyclohexadecaphane-1^7^,3(1^9^<i>H</i>)-dione
• Authors of publication: Dufresne, Stéphane; Pérez Guarìn, Sergio Andrés; Skene, W. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o350 - o352
• a: 7.901 ± 0.0009 Å
• b: 12.7844 ± 0.0013 Å
• c: 12.9683 ± 0.0014 Å
• α: 91.895 ± 0.002°
• β: 102.655 ± 0.003°
• γ: 92.167 ± 0.003°
• Cell volume: 1276 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes