Information card for entry 2005041

Structure parameters

• Chemical name: disodium [4-carboxy-4,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11- triazatridecan-13-oato(5^-^)]europate(2^-^)
• Formula: C22 H31 Eu N3 Na2 O13.5
• Calculated formula: C22 H31 Eu N3 Na2 O13.5
• SMILES: [Eu]1234567([OH2])OC(=O)C([N]1(CC(=O)O2)CC[N]3(CC(=O)O4)CC[N]5(CC(=O)O6)CC(=O)O7)COCc1ccccc1.[Na+].[Na+].O.O
• Title of publication: Disodium Aqua[2,5,8-tris(carboxymethyl)-12-phenyl-2,5,8-triaza-11-oxa-1,9-dodecanedicarboxylato(5–)]europate Sesquihydrate
• Authors of publication: Dapporto, P.; Fedeli, F.; Paoli, P.; Uggeri, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1438 - 1441
• a: 9.099 ± 0.004 Å
• b: 9.52 ± 0.003 Å
• c: 16.753 ± 0.006 Å
• α: 102.46 ± 0.03°
• β: 92.34 ± 0.03°
• γ: 102.22 ± 0.03°
• Cell volume: 1379.2 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.148
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No