Information card for entry 7206946

Structure parameters

• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• SMILES: C(C(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: 12.3381 ± 0.001 Å
• b: 4.7318 ± 0.0003 Å
• c: 32.877 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1919.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No