Information card for entry 4032309

Structure parameters

• Formula: C28 H19 I
• Calculated formula: C28 H19 I
• SMILES: IC1=C(C(c2ccccc12)=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Functionalized 1H-Indenes and Benzofulvenes through Iodocyclization of o-(Alkynyl)styrenes.
• Authors of publication: García-García, Patricia; Sanjuán, Ana M; Rashid, Muhammad A.; Martínez-Cuezva, Alberto; Fernández-Rodríguez, Manuel A; Rodríguez, Félix; Sanz, Roberto
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 1155 - 1165
• a: 10.6615 ± 0.0008 Å
• b: 11.4317 ± 0.0009 Å
• c: 17.7583 ± 0.0014 Å
• α: 90°
• β: 101.559 ± 0.001°
• γ: 90°
• Cell volume: 2120.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0314
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No