Information card for entry 7007580

Structure parameters

• Formula: C21 H25 O P
• Calculated formula: C21 H25 O P
• SMILES: P1([C@H](CC(=O)C[C@H]1c1ccccc1)c1ccccc1)C(C)(C)C
• Title of publication: Bulky 4-phosphacyclohexanones: diastereoselective complexations, orthometallations and unprecedented [3.1.1]metallabicycles.
• Authors of publication: Doherty, Ruth; Haddow, Mairi F.; Harrison, Zoë A; Orpen, A. Guy; Pringle, Paul G.; Turner, Alex; Wingad, Richard L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 36
• Pages of publication: 4310 - 4320
• a: 6.0489 ± 0.0018 Å
• b: 22.056 ± 0.007 Å
• c: 13.959 ± 0.004 Å
• α: 90°
• β: 98.366 ± 0.006°
• γ: 90°
• Cell volume: 1842.5 ± 1 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: 0.1483
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No