Information card for entry 4507937

Structure parameters

• Common name: β' 1,4 butanediol distearate
• Formula: C40 H78 O4
• Calculated formula: C40 H78 O4
• Title of publication: Monotropic Polymorphism in Ester-Based Phase Change Materials from Fatty Acids and 1,4-Butanediol
• Authors of publication: Cabus, S.; Bogaerts, K.; Van Mechelen, J.; Smet, M.; Goderis, B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3438
• a: 5.05088 ± 0.00025 Å
• b: 14.7935 ± 0.0006 Å
• c: 51.933 ± 0.006 Å
• α: 90°
• β: 92.465 ± 0.015°
• γ: 90°
• Cell volume: 3876.9 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• RFsqd: 0.10927
• Goodness-of-fit parameter for all reflections: 3.14
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No