Information card for entry 4501741

Structure parameters

• Formula: C48 H104 Ca3 O52 P6
• Calculated formula: C48 H104 Ca3 O52 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: 14.034 ± 0.0004 Å
• b: 16.213 ± 0.0005 Å
• c: 19.4062 ± 0.0006 Å
• α: 110.878 ± 0.003°
• β: 95.287 ± 0.002°
• γ: 99.2 ± 0.002°
• Cell volume: 4019 ± 0.2 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: 0.0704
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No