Information card for entry 2011533

Structure parameters

• Common name: Bert*I
• Formula: C36 H49 I
• Calculated formula: C36 H49 I
• SMILES: CC(c1cc(cc(c1c1cccc(c1I)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C
• Title of publication: A terphenyl halide series: 2,6-Trip~2~H~3~C~6~<i>X</i> (Trip = 2,4,6-triisopropylphenyl; <i>X</i> = Cl, Br, I)
• Authors of publication: Twamley, Brendan; Ned J. Hardman; Philip P. Power
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: e514 - e515
• a: 8.11 ± 0.0013 Å
• b: 25.549 ± 0.006 Å
• c: 15.978 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3310.7 ± 1.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes