Information card for entry 4083543

Structure parameters

• Formula: C14 H22 I O P
• Calculated formula: C14 H22 I O P
• SMILES: Ic1c(P(=O)(C(C)(C)C)C(C)(C)C)cccc1
• Title of publication: Synthesis and Reactivity ofo-Phosphane Oxide Substituted Aryl(hydro)borates and Aryl(hydro)boranes
• Authors of publication: Breunig, Jens Michael; Lehmann, Felix; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 3163
• a: 9.7229 ± 0.0007 Å
• b: 15.4677 ± 0.0008 Å
• c: 10.403 ± 0.0007 Å
• α: 90°
• β: 101.58 ± 0.006°
• γ: 90°
• Cell volume: 1532.67 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0259
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No