Information card for entry 7106928

Structure parameters

• Formula: C28 H24 Br P S
• Calculated formula: C28 H24 Br P S
• SMILES: Brc1cc2CCc3ccc(c(P(=S)(c4ccccc4)c4ccccc4)c3)CCc1cc2
• Title of publication: Coupling of ortho-substituted aryl chlorides with bulky amides
• Authors of publication: Florian C. Falk; Roland Frohlich; Jan Paradies
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11095
• a: 7.9519 ± 0.0001 Å
• b: 17.2205 ± 0.0003 Å
• c: 16.6525 ± 0.0004 Å
• α: 90°
• β: 93.739 ± 0.001°
• γ: 90°
• Cell volume: 2275.47 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0755
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No