Information card for entry 4110450

Structure parameters

• Formula: C36 H40 I3 N2 P
• Calculated formula: C36 H40 I3 N2 P
• SMILES: c1cc2cccc3C4=C(c(c1)c23)[N+](=PN4c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.I[I-]I
• Title of publication: Capture of Phosphorus(I) and Arsenic(I) Moieties by a 1,2-Bis(arylimino)acenaphthene (Aryl-BIAN) Ligand. A Case of Intramolecular Charge Transfer
• Authors of publication: Gregor Reeske; Clint R. Hoberg; Nicholas J. Hill; Alan H. Cowley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 2800 - 2801
• a: 17.625 ± 0.004 Å
• b: 15.265 ± 0.003 Å
• c: 17.014 ± 0.003 Å
• α: 90°
• β: 114.03 ± 0.03°
• γ: 90°
• Cell volume: 4180.8 ± 1.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1003
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No