Information card for entry 2012410

Structure parameters

• Formula: C17 H22 O6
• Calculated formula: C17 H22 O6
• SMILES: Oc1ccccc1OCCOCCOc1c(O)cccc1.OC
• Title of publication: Bis[2-(2-hydroxyphenoxy)ethyl] ether methanol solvate
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Masci, Bernardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o14 - o15
• a: 10.8638 ± 0.0007 Å
• b: 9.6264 ± 0.0005 Å
• c: 15.9399 ± 0.0009 Å
• α: 90°
• β: 94.27 ± 0.003°
• γ: 90°
• Cell volume: 1662.36 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0771
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes