Information card for entry 7007578

Structure parameters

• Formula: C15 H21 O P
• Calculated formula: C15 H21 O P
• SMILES: P1(C(CC(=O)CC1(C)C)(C)C)c1ccccc1
• 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: 7.7616 ± 0.0016 Å
• b: 23.36 ± 0.005 Å
• c: 8.1907 ± 0.0016 Å
• α: 90°
• β: 106.68 ± 0.03°
• γ: 90°
• Cell volume: 1422.6 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No