Information card for entry 7037475

Structure parameters

• Formula: C41 H32 P4 S
• Calculated formula: C41 H32 P4 S
• SMILES: P1(=PP(=C2C=C(C=C12)P(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A zwitterionic triphosphenium compound as a tunable multifunctional donor.
• Authors of publication: Kosnik, Stephanie C.; Macdonald, Charles L. B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 6251 - 6258
• a: 8.9112 ± 0.0002 Å
• b: 14.6975 ± 0.0004 Å
• c: 26.2859 ± 0.0006 Å
• α: 90°
• β: 98.289 ± 0.001°
• γ: 90°
• Cell volume: 3406.76 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No