Information card for entry 7037162

Structure parameters

• Formula: C22 H40 O3 P2
• Calculated formula: C22 H40 O3 P2
• SMILES: P(P(=O)(OCC)OCC)c1c(cc(C(C)(C)C)cc1C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis of the first metal-free phosphanylphosphonate and its use in the "phospha-Wittig-Horner" reaction.
• Authors of publication: Esfandiarfard, Keyhan; Arkhypchuk, Anna I.; Orthaber, Andreas; Ott, Sascha
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2201 - 2207
• a: 9.5128 ± 0.0003 Å
• b: 10.5246 ± 0.0004 Å
• c: 12.6133 ± 0.0005 Å
• α: 74.848 ± 0.002°
• β: 74.761 ± 0.002°
• γ: 88.062 ± 0.002°
• Cell volume: 1175.24 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No