Information card for entry 7240659

Structure parameters

• Common name: trans-Spirodiol (CHCl3)
• Chemical name: 3-trans
• Formula: C20 H34 O6
• Calculated formula: C20 H34 O6
• Title of publication: Rigid biobased polycarbonates with good processability based on a spirocyclic diol derived from citric acid
• Authors of publication: Bonjour, Olivier; Liblikas, Ilme; Pehk, Tõnis; Khai-Nghi, Truong; Rissanen, Kari; Vares, Lauri; Jannasch, Patric
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 12
• Pages of publication: 3940 - 3951
• a: 7.8705 ± 0.0005 Å
• b: 10.1489 ± 0.0007 Å
• c: 23.9418 ± 0.0013 Å
• α: 90°
• β: 93.881 ± 0.002°
• γ: 90°
• Cell volume: 1908 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2398
• Weighted residual factors for all reflections included in the refinement: 0.2549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No