Information card for entry 1546603

Structure parameters

• Formula: C30 H22 Br2 O6 P2
• Calculated formula: C30 H22 Br2 O6 P2
• SMILES: BrC1=C(P(=O)(OC1(c1ccccc1)c1ccccc1)O)C1=C(Br)C(OP1(=O)O)(c1ccccc1)c1ccccc1
• Title of publication: Phosphorus-Containing Bis-allenes: Synthesis and Heterocyclization Reactions Mediated by Iodine or Copper Dibromide.
• Authors of publication: Essid, I.; Laborde, C.; Legros, F.; Sevrain, N.; Touil, S.; Rolland, M.; Ayad, T.; Volle, J.-N.; Pirat, J.-L.; Virieux, D.
• Journal of publication: Organic letters
• Year of publication: 2017
• a: 27.0189 ± 0.0006 Å
• b: 14.0226 ± 0.0004 Å
• c: 7.2637 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2752.04 ± 0.13 ų
• Cell temperature: 175 ± 0.14 K
• Ambient diffraction temperature: 175 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No