Information card for entry 4501740

Structure parameters

• Formula: C48 H70 N4 O42 P6
• Calculated formula: C48 H70 N4 O42 P6
• Title of publication: Layered Calcium Structures of p-Phosphonic Acid O-Methyl-Calix[6]arene.
• Authors of publication: Clark, Thomas E.; Martin, Adam; Makha, Mohamed; Sobolev, Alexandre N.; Su, Dian; Rohrs, Henry W.; Gross, Michael L.; Raston, Colin L.
• Journal of publication: Crystal growth & design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 3211 - 3217
• a: 12.182 ± 0.002 Å
• b: 12.332 ± 0.002 Å
• c: 13.108 ± 0.002 Å
• α: 113.447 ± 0.003°
• β: 94.212 ± 0.003°
• γ: 108.695 ± 0.003°
• Cell volume: 1664.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No