Information card for entry 7703903

Structure parameters

• Formula: C11 H11 O2 P
• Calculated formula: C11 H11 O2 P
• SMILES: P1(C(=O)CCCC1=O)c1ccccc1
• Title of publication: Phosphacycloalkyldiones: synthesis and coordinative behaviour of 6- and 7-member cyclic diketophosphanyls.
• Authors of publication: Pearce, Kyle G.; Simenok, Vladimir; Crossley, Ian R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 17
• Pages of publication: 5482 - 5492
• a: 14.2522 ± 0.0003 Å
• b: 5.9764 ± 0.0001 Å
• c: 12.0658 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1027.73 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No