Information card for entry 7050497

Structure parameters

• Common name: 2,3,5,6-Tetra-(4-t-Butylphenyl)-1,4-di-iodobenzene
• Formula: C46 H52 I2
• Calculated formula: C46 H52 I2
• SMILES: c1(c(c(c2ccc(cc2)C(C)(C)C)c(c(c1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)I)c1ccc(cc1)C(C)(C)C)I
• Title of publication: Synthesis and solid state structures of increasingly sterically crowded 1,4-diiodo-2,3,5,6-tetraarylbenzenes: a new series of bulky benzenes and aryls
• Authors of publication: Shah, Shashin; Eichler, Barrett E.; Smith, Rhett C.; Power, Philip P.; Protasiewicz, John D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 442
• a: 14.2005 ± 0.0005 Å
• b: 10.6963 ± 0.0004 Å
• c: 13.9689 ± 0.0005 Å
• α: 90°
• β: 113.406 ± 0.001°
• γ: 90°
• Cell volume: 1947.18 ± 0.12 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No