Information card for entry 7035358

Structure parameters

• Formula: C54 H54 As6 Cu2 I2
• Calculated formula: C54 H54 As6 Cu2 I2
• SMILES: I[Cu]12[As@@]3(C)C=C([As@]([Cu](I)([As@]4(C)C(=C[As@@]1(C)C(=C4)c1ccccc1)c1ccccc1)[As@]1(C)C(=C[As@@]2(C)C(=C1)c1ccccc1)c1ccccc1)(C)C=C3c1ccccc1)c1ccccc1.I[Cu]12[As@]3(C)C=C([As@@]([Cu](I)([As@@]4(C)C(=C[As@]1(C)C(=C4)c1ccccc1)c1ccccc1)[As@@]1(C)C(=C[As@]2(C)C(=C1)c1ccccc1)c1ccccc1)(C)C=C3c1ccccc1)c1ccccc1
• Title of publication: As-stereogenic C2-symmetric organoarsines: synthesis and enantioselective self-assembly into a dinuclear triple-stranded helicate with copper iodide.
• Authors of publication: Adachi, Hiroki; Imoto, Hiroaki; Watase, Seiji; Matsukawa, Kimihiro; Naka, Kensuke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 35
• Pages of publication: 15372 - 15376
• a: 22.9707 ± 0.0004 Å
• b: 12.1624 ± 0.0002 Å
• c: 22.9851 ± 0.0005 Å
• α: 90°
• β: 117.716 ± 0.0007°
• γ: 90°
• Cell volume: 5684.76 ± 0.19 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0538
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No