Information card for entry 4115847

Structure parameters

• Formula: C28.5 H38 N5 O4.5 P
• Calculated formula: C28.5 H38 N5 O4.5 P
• Title of publication: Very Strong C-H...O, N-H...O, and O-H...O Hydrogen Bonds Involving a Cyclic Phosphate
• Authors of publication: K. C. Kumara Swamy; Sudha Kumaraswamy; Praveen Kommana
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 12642 - 12649
• a: 13.312 ± 0.003 Å
• b: 14.871 ± 0.003 Å
• c: 14.95 ± 0.009 Å
• α: 90°
• β: 97.66 ± 0.03°
• γ: 90°
• Cell volume: 2933 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1394
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No