Information card for entry 4038625

Structure parameters

• Formula: C21 H20
• Calculated formula: C21 H20
• Title of publication: Correlation of Structure with Crystalline to Amorphous Phase Transitions of 1,3,6-Substituted Fulvene Derived Molecular Glasses.
• Authors of publication: Brown, Loren C.; Peloquin, Andrew; Godman, Nicholas P.; Balaich, Gary James; Iacono, Scott T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 11.0596 ± 0.0002 Å
• b: 8.4681 ± 0.0001 Å
• c: 33.2511 ± 0.0005 Å
• α: 90°
• β: 99.015 ± 0.001°
• γ: 90°
• Cell volume: 3075.62 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No