Information card for entry 7206945

Structure parameters

• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• SMILES: C([C@@H](COc1cc(ccc1)C)O)O
• Title of publication: Crystal structure and phase behavior of the tolyl glycerol ethers. From the conglomerate former to the chirality-driven nanogelator
• Authors of publication: Bredikhin, Alexander A.; Zakharychev, Dmitry V.; Bredikhina, Zemfira A.; Gubaidullin, Aidar T.; Fayzullin, Robert R.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 211
• a: 12.513 ± 0.001 Å
• b: 4.9317 ± 0.0005 Å
• c: 16.282 ± 0.001 Å
• α: 90°
• β: 97.159 ± 0.006°
• γ: 90°
• Cell volume: 996.94 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1314
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No