Information card for entry 4503180

Structure parameters

• Formula: C22 H46 O2
• Calculated formula: C22 H46 O2
• SMILES: OCCCCCCCCCCCCCCCCCCCCCCO
• Title of publication: Polymorphism of Long-Chain Alkane-α,ω-Diols with an Even Number of Carbon Atoms
• Authors of publication: Uno, Kenjiro; Ogawa, Yoshihiro; Nakamura, Naotake
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 592
• a: 5.045 ± 0.002 Å
• b: 7.256 ± 0.004 Å
• c: 30.29 ± 0.0015 Å
• α: 90°
• β: 93.226 ± 0.017°
• γ: 90°
• Cell volume: 1107.1 ± 0.8 ų
• Cell 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 significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No