Information card for entry 4516702

Structure parameters

• Formula: C7 H5 O4 P
• Calculated formula: C7 H5 O4 P
• SMILES: c12ccccc1C(=O)OP(=O)O2
• Title of publication: Hydrolysis Stability of Bidentate Phosphites Utilized as Modifying Ligands in the Rh-Catalyzedn-Regioselective Hydroformylation of Olefins
• Authors of publication: Zhang, Baoxin; Jiao, Haijun; Michalik, Dirk; Kloß, Svenja; Deter, Lisa Marie; Selent, Detlef; Spannenberg, Anke; Franke, Robert; Börner, Armin
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 7554
• a: 4.5729 ± 0.0002 Å
• b: 14.1363 ± 0.0005 Å
• c: 11.7191 ± 0.0004 Å
• α: 90°
• β: 100.631 ± 0.0008°
• γ: 90°
• Cell volume: 744.57 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No