Information card for entry 7226156

Structure parameters

• Chemical name: 4-diethylphosphono-4'-biphenyl carboxylic acid methyl ester
• Formula: C18 H21 O5 P
• Calculated formula: C18 H21 O5 P
• SMILES: P(=O)(OCC)(c1ccc(cc1)c1ccc(C(=O)OC)cc1)OCC
• Title of publication: Syntheses, structures and properties of group 12 element (Zn, Cd, Hg) coordination polymers with a mixed-functional phosphonate-biphenyl-carboxylate linker
• Authors of publication: Heering, Christian; Francis, Biju; Nateghi, Bahareh; Makhloufi, Gamall; Lüdeke, Steffen; Janiak, Christoph
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 27
• Pages of publication: 5209
• a: 8.094 ± 0.002 Å
• b: 8.186 ± 0.002 Å
• c: 13.626 ± 0.004 Å
• α: 104.044 ± 0.015°
• β: 92.51 ± 0.015°
• γ: 99.071 ± 0.014°
• Cell volume: 861.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No