Information card for entry 4115841

Structure parameters

• Formula: C50 H74 O10 P2
• Calculated formula: C50 H74 O10 P2
• SMILES: P1(=O)(Oc2c(cc(cc2Cc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)O.P1(Oc2c(cc(cc2Cc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)(=O)O.OCC.OCC
• 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: 9.617 ± 0.002 Å
• b: 22.944 ± 0.002 Å
• c: 23.369 ± 0.004 Å
• α: 90°
• β: 99.24 ± 0.02°
• γ: 90°
• Cell volume: 5089.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0925
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No