Information card for entry 4034190

Structure parameters

• Formula: C31 H24 O
• Calculated formula: C31 H24 O
• SMILES: OC(C#Cc1ccccc1C(=C1CC1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Diiodinated All-Carbon 3,3'-Diphenyl-1,1'-spirobiindene Derivatives via Cascade Enyne Cyclization and Electrophilic Aromatic Substitution.
• Authors of publication: Li, Quanzhe; Yu, Liuzhu; Wei, Yin; Shi, Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9282 - 9296
• a: 9.9984 ± 0.0013 Å
• b: 13.1822 ± 0.0018 Å
• c: 17.804 ± 0.002 Å
• α: 90°
• β: 105.23 ± 0.003°
• γ: 90°
• Cell volume: 2264.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1055
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No