Information card for entry 7104929

Structure parameters

• Formula: C60 H45 O3 P3
• Calculated formula: C60 H45 O3 P3
• SMILES: P(=O)(C(=C=C(P(=O)(c1ccccc1)c1ccccc1)c1ccccc1)C(=C=C(P(=O)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Zr-promoted linear coupling of alkynes to generate bis(allene)s.
• Authors of publication: Yan, Xiaoyu; Lai, Chunbo; Xi, Chanjuan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 6026 - 6028
• a: 9.8957 ± 0.0004 Å
• b: 14.1576 ± 0.0006 Å
• c: 18.0625 ± 0.0008 Å
• α: 82.699 ± 0.003°
• β: 75.037 ± 0.002°
• γ: 81.991 ± 0.002°
• Cell volume: 2409.89 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No