Information card for entry 2200557

Structure parameters

• Common name: NTA‒1,10-phenanthroline‒water (1/1/1)
• Chemical name: Nitrilotriacetic acid‒1,10-phenanthroline‒water (1/1/1)
• Formula: C18 H19 N3 O7
• Calculated formula: C18 H19 N3 O7
• SMILES: [O-]C(=O)C[NH+](CC(=O)O)CC(=O)[O-].[nH+]1cccc2ccc3cccnc3c12.O
• Title of publication: NTA‒1,10-phenanthroline‒water (1/1/1)
• Authors of publication: Shan, Ning; Bond, Andrew D.; Jones, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o811 - o813
• a: 22.7045 ± 0.0006 Å
• b: 11.1044 ± 0.0003 Å
• c: 14.2366 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3589.33 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes