Information card for entry 4115994

Structure parameters

• Common name: [Nitrilotri(methylphosphonic acid)*1,7-Phenanthroline]*3H2O
• Formula: C27 H34 N5 O12 P3
• Calculated formula: C27 H34 N5 O12 P3
• SMILES: P(=O)([O-])(O)C[NH+](CP(=O)([O-])O)CP(=O)([O-])O.O.O.O.n1cccc2ccc3[nH+]cccc3c12.n1cccc2ccc3[nH+]cccc3c12
• 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: 7.4491 ± 0.0004 Å
• b: 13.7121 ± 0.0008 Å
• c: 15.1279 ± 0.0009 Å
• α: 86.543 ± 0.001°
• β: 89.146 ± 0.001°
• γ: 76.255 ± 0.001°
• Cell volume: 1498.22 ± 0.15 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: 0.04
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1054
• 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