Information card for entry 7206944

Structure parameters

• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• SMILES: C([C@@H](COc1ccc(cc1)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: 4.8768 ± 0.0002 Å
• b: 7.2147 ± 0.0003 Å
• c: 28.5203 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1003.48 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No