Information card for entry 2020841

Structure parameters

• Common name: dibenzo-21-crown-7
• Chemical name: Dibenzo[<i>b</i>,<i>k</i>][1,4,7,10,13,16,19]heptaoxacyclohenicosa-2,11-diene
• Formula: C22 H28 O7
• Calculated formula: C22 H28 O7
• SMILES: C1COc2ccccc2OCCOCCOCCOc2ccccc2OCCO1
• Title of publication: Invariom-model refinement and Hirshfeld surface analysis of well-ordered solvent-free dibenzo-21-crown-7
• Authors of publication: Wiedemann, Dennis; Kohl, Julia
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• a: 4.9801 ± 0.0001 Å
• b: 17.4771 ± 0.0002 Å
• c: 23.1 ± 0.0002 Å
• α: 90°
• β: 94.124 ± 0.001°
• γ: 90°
• Cell volume: 2005.37 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes