Information card for entry 7226160

Structure parameters

• Formula: C14 H11 I O2
• Calculated formula: C14 H11 I O2
• SMILES: Ic1ccc(cc1)c1ccc(C(=O)OC)cc1
• 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: 6.0355 ± 0.0004 Å
• b: 7.298 ± 0.0004 Å
• c: 27.8833 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228.18 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No