Information card for entry 7007577

Structure parameters

• Formula: C23 H27 O2 P
• Calculated formula: C23 H27 O2 P
• SMILES: P1(=O)([C@H](CC(=O)C[C@@H]1c1ccccc1)c1ccccc1)C1CCCCC1.P1(=O)([C@@H](CC(=O)C[C@H]1c1ccccc1)c1ccccc1)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: 6.2849 ± 0.0013 Å
• b: 22.074 ± 0.004 Å
• c: 14.046 ± 0.003 Å
• α: 90°
• β: 102.72 ± 0.03°
• γ: 90°
• Cell volume: 1900.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1331
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.2561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No