Information card for entry 2241973

Structure parameters

• Chemical name: (6<i>E</i>,20<i>E</i>)-3,24-Difluoro-13,14,28,29-tetrahydro-5<i>H</i>,\ 22<i>H</i>-tetrabenzo[<i>e</i>,<i>j</i>,<i>p</i>,<i>u</i>] [1,4,12,15]tetraoxacyclodocosine-5,22-dione
• Formula: C34 H26 F2 O6
• Calculated formula: C34 H26 F2 O6
• SMILES: Fc1cc2C(=O)C=Cc3c(OCCOc4c(C=CC(=O)c5c(OCCOc2cc1)ccc(F)c5)cccc4)cccc3
• Title of publication: Crystal structure of (6<i>E</i>,20<i>E</i>)-3,24-difluoro-13,14,28,29-tetrahydro-5<i>H</i>,22<i>H</i>-tetrabenzo[<i>e</i>,<i>j</i>,<i>p</i>,<i>u</i>][1,4,12,15]tetraoxacyclodocosine-5,22-dione
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Hawaiz, Farouq E.; Ayoob, Mzgin M.; Hosten, Eric
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 13 - 16
• a: 16.2618 ± 0.0007 Å
• b: 11.6708 ± 0.0005 Å
• c: 14.7359 ± 0.0007 Å
• α: 90°
• β: 96.945 ± 0.002°
• γ: 90°
• Cell volume: 2776.2 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes