Information card for entry 4501742

Structure parameters

• Formula: C48 H99 Ca4 O50.5 P6
• Calculated formula: C48 H98 Ca4 O50.5 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: 11.4113 ± 0.0007 Å
• b: 12.9903 ± 0.0009 Å
• c: 15.4684 ± 0.0011 Å
• α: 112.047 ± 0.007°
• β: 95.814 ± 0.005°
• γ: 108.467 ± 0.006°
• Cell volume: 1951.6 ± 0.3 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: 0.1082
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No