Information card for entry 2021143

Structure parameters

• Chemical name: 1,4-Diphenylcyclopenta-1,3-diene
• Formula: C17 H14
• Calculated formula: C17 H14
• SMILES: C1(=CC=C(C1)c1ccccc1)c1ccccc1
• Title of publication: Scandium complexes with the tetraphenylethylene and anthracene dianions
• Authors of publication: Ellis, John E.; Minyaev, Mikhail E.; Nifant'ev, Ilya E.; Churakov, Andrei V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 769 - 781
• a: 7.3278 ± 0.0005 Å
• b: 5.944 ± 0.0004 Å
• c: 26.6551 ± 0.0018 Å
• α: 90°
• β: 94.352 ± 0.001°
• γ: 90°
• Cell volume: 1157.65 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 2
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes