Information card for entry 4113799

Structure parameters

• Formula: C12.5 H33 N3 O10 P
• Calculated formula: C12.5 H25.485 N3 O10 P
• Title of publication: Characterization of Supramolecular (H2O)18 Water Morphology and Water-Methanol (H2O)15(CH3OH)3 Clusters in a Novel Phosphorus Functionalized Trimeric Amino Acid Host
• Authors of publication: Kannan Raghuraman; Kavita K. Katti; Leonard J. Barbour; Nagavarakishore Pillarsetty; Charles L. Barnes; Kattesh V. Katti
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 6955 - 6961
• a: 12.2122 ± 0.0004 Å
• b: 12.2122 ± 0.0004 Å
• c: 15.8761 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2050.51 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No