Information card for entry 2008459

Structure parameters

• Chemical name: 2-[3-(Tosyloxy)-ethoxy]benzaldehyde hemihydrate
• Formula: C16 H17 O5.5 S
• Calculated formula: C16 H17 O5.5 S
• SMILES: S(=O)(=O)(OCCOc1c(C=O)cccc1)c1ccc(cc1)C.O
• Title of publication: Capped-porphyrin precursors
• Authors of publication: Jene, Paul G.; Chan, David S.; Cooke, Bethany L.; Ibers, James A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 801 - 806
• a: 14.415 ± 0.001 Å
• b: 6.693 ± 0.001 Å
• c: 31.692 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3057.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No