Information card for entry 7023980

Structure parameters

• Formula: C24 H30 N P S
• Calculated formula: C24 H30 N P S
• SMILES: [nH]1c(c(P(=S)(c2ccccc2)c2ccccc2)cc1C(C)(C)C)C(C)(C)C
• Title of publication: Phosphine-substituted sterically encumbered pyrrolyl ligands - synthesis and reactivity studies.
• Authors of publication: Kreye, Markus; Runyon, Jason W.; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 48
• Pages of publication: 16846 - 16856
• a: 10.4026 ± 0.0003 Å
• b: 10.6074 ± 0.0003 Å
• c: 19.8992 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2195.77 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No