Information card for entry 4038669

Structure parameters

• Formula: C18 H20
• Calculated formula: C18 H20
• SMILES: C#CC12CC3C[C@H]4[C@@H]1CC1C[C@@H]2[C@H](C4(C1)C#C)C3
• Title of publication: FRET in Orthogonal Stiff Dyads; Diamond-restriction for Frozen Vibrations.
• Authors of publication: Langhals, Heinz; Dietl, Christian; Dahl, Jeremy E. P.; Carlson, Robert M. K.; Chern, Yaw-Terng; Mayer, Peter
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 13.5493 ± 0.0005 Å
• b: 14.2703 ± 0.0003 Å
• c: 6.6906 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1293.64 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No