Information card for entry 7044004

Structure parameters

• Formula: C20 H30 Cl4 N4 O10
• Calculated formula: C20 H30 Cl4 N4 O10
• SMILES: C(=O)(c1cccc(C[NH+](CC(=O)O)CC[NH+](Cc2cccc(C(=O)O)[nH+]2)CC(=O)O)[nH+]1)O.O.[Cl-].[Cl-].O.[Cl-].[Cl-]
• Title of publication: H4octapa: Synthesis, Solution Equilibria and Complexes with Useful Radiopharmaceutical Metal Ions
• Authors of publication: Jaraquemada-Peláez, María de Guadalupe; Wang, Xiaozhu; Clough, Thomas J.; Cao, Yang; Choudhary, Neha; Emler, Kirsten; Patrick, Brian O.; Orvig, Chris
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.859 ± 0.0011 Å
• b: 6.1687 ± 0.0008 Å
• c: 22.747 ± 0.002 Å
• α: 90°
• β: 101.898 ± 0.004°
• γ: 90°
• Cell volume: 1353.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No