Information card for entry 7051154

Structure parameters

• Formula: C24 H21 N O3 P2 S
• Calculated formula: C24 H21 N O3 P2 S
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)NP(=S)(c1ccccc1)c1ccccc1
• Title of publication: New mixed-donor unsymmetrical P‒N‒P ligands and their palladium(II) complexes
• Authors of publication: Marek Necas; Mark R. St J. Foreman; Jaromír Marek; J. Derek Woollins; Josef Novosad
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 1256 - 1263
• a: 9.738 ± 0.001 Å
• b: 18.582 ± 0.002 Å
• c: 12.564 ± 0.001 Å
• α: 90°
• β: 98.84 ± 0.02°
• γ: 90°
• Cell volume: 2246.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No