Information card for entry 4115992

Structure parameters

• Common name: [Nitrilotri(methylphosphonic acid)*1,7-Phenanthroline]*2H2O
• Formula: C15 H24 N3 O11 P3
• Calculated formula: C15 H24 N3 O11 P3
• SMILES: P(=O)(O)([O-])C[NH+](CP(=O)(O)O)CP(=O)(O)[O-].O.O.[nH+]1cccc2c3ncccc3ccc12
• Title of publication: Three-Dimensional Hexagonal Structures from a Novel Self-Complementary Molecular Building Block
• Authors of publication: C. V. Krishnamohan Sharma; Abraham Clearfield
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 4394 - 4402
• a: 7.1731 ± 0.0009 Å
• b: 11.566 ± 0.001 Å
• c: 13.807 ± 0.002 Å
• α: 70.627 ± 0.002°
• β: 84.071 ± 0.002°
• γ: 81.72 ± 0.002°
• Cell volume: 1067.5 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No