Information card for entry 4115844

Structure parameters

• Formula: C32 H42 N4 O4.5 P
• Calculated formula: C32 H42 N4 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: 23.6647 ± 0.0019 Å
• b: 12.624 ± 0.002 Å
• c: 22.149 ± 0.005 Å
• α: 90°
• β: 95.301 ± 0.014°
• γ: 90°
• Cell volume: 6588.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No