Information card for entry 7114664

Structure parameters

• Formula: C30 H20 Cl2
• Calculated formula: C30 H20 Cl2
• SMILES: Clc1ccc(c2c(cc(c(c2)c2ccccc2)c2ccccc2)c2ccc(Cl)cc2)cc1
• Title of publication: Ti(OiPr)4/nBuLi: an attractive reagent system for [2+2+2] cyclotrimerisation reactions
• Authors of publication: Rassadin, V. A.; Nicolas, E.; Six, Y.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2014
• Journal volume: 50
• Journal issue: 57
• Pages of publication: 7666 - 7669
• a: 9.1872 ± 0.0004 Å
• b: 10.0783 ± 0.0004 Å
• c: 13.0004 ± 0.0005 Å
• α: 78.139 ± 0.0019°
• β: 73.1711 ± 0.0016°
• γ: 87.3815 ± 0.0017°
• Cell volume: 1127.45 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No