Information card for entry 7102338

Structure parameters

• Formula: C44 H78 Cu4 I4 N2 P8
• Calculated formula: C44 H78 Cu4 I4 N2 P8
• SMILES: [I]1[Cu]2([N]#CC)[I]3[Cu]41[I]1[Cu]([I][Cu]31[P]13C5(C(C)(C)C)P6C1(C6(P5C(C(C)(C)C)=[P]23)C(C)(C)C)C(C)(C)C)([N]#CC)[P]1=C(C(C)(C)C)P2C3(C(C)(C)C)[P]41C1(C2(P31)C(C)(C)C)C(C)(C)C
• Title of publication: Copper(I) mediated oligomerisation of a phosphaalkyne.
• Authors of publication: Vogel, Ulf; Nixon, John F; Scheer, Manfred
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 47
• Pages of publication: 5055 - 5057
• a: 15.505 ± 0.003 Å
• b: 11.6415 ± 0.0018 Å
• c: 18.001 ± 0.003 Å
• α: 90°
• β: 111.426 ± 0.018°
• γ: 90°
• Cell volume: 3024.7 ± 1 ų
• Cell temperature: 104 ± 1 K
• Ambient diffraction temperature: 104 ± 1 K
• Number of distinct elements: 6
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No