Information card for entry 4115993

Structure parameters

• Common name: [Nitrilotri(methylphosphonic acid)*1,10-Phenanthroline]
• Formula: C15 H20 N3 O9 P3
• Calculated formula: C15 H20 N3 O9 P3
• SMILES: P(=O)(O)(O)C[NH+](CP(=O)(O)[O-])CP(=O)(O)[O-].[nH+]1cccc2ccc3cccnc3c12
• 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: 8.1519 ± 0.0005 Å
• b: 11.255 ± 0.0007 Å
• c: 11.3742 ± 0.0007 Å
• α: 72.239 ± 0.001°
• β: 74.563 ± 0.001°
• γ: 85.809 ± 0.001°
• Cell volume: 957.95 ± 0.1 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0578
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No