Information card for entry 4115845

Structure parameters

• Formula: C66 H101 K O16 P2
• Calculated formula: C66 H101 K O16 P2
• SMILES: [K]12345([O]=P6(Oc7c(cc(cc7Cc7cc(cc(c7O6)C(C)(C)C)C)C)C(C)(C)C)O)(OP6(=O)Oc7c(cc(cc7Cc7cc(cc(c7O6)C(C)(C)C)C)C)C(C)(C)C)[O]6CC[O]1CC[O]5CC[O]2CC[O]3CC[O]4CC6.O1CCCC1.O1CCCC1
• 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: 16.936 ± 0.0012 Å
• b: 19.447 ± 0.006 Å
• c: 22.983 ± 0.003 Å
• α: 90°
• β: 111.093 ± 0.009°
• γ: 90°
• Cell volume: 7062 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1721
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No