Information card for entry 7051290

Structure parameters

• Formula: C21 H48 Ho N13 O15
• Calculated formula: C21 H42 Ho N13 O15
• SMILES: [Ho]12345678OC(=O)C[N]5(CC(=O)O1)CC[N]6(CC(=O)O2)CC[N]7(CC(=O)O3)CC[N]8(CC(=O)O4)CC(=O)[O-].O.O.O.NC(=[NH2+])N.NC(=[NH2+])N.NC(=[NH2+])N
• Title of publication: Structure and optical spectroscopy of holmium(III) triethylenetetraaminehexaacetate in single crystal and in solution
• Authors of publication: Mondry, Anna; Starynowicz, Przemysław
• Journal of publication: New Journal of Chemistry
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 8
• Pages of publication: 603
• a: 9.535 ± 0.002 Å
• b: 12.52 ± 0.003 Å
• c: 17.012 ± 0.003 Å
• α: 71.89 ± 0.03°
• β: 81.55 ± 0.03°
• γ: 68.9 ± 0.03°
• Cell volume: 1799.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 5.609
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No