Information card for entry 2006786

Structure parameters

• Common name: 1,4,8,11-(tetra-2-carboxyethyl)-1,4,8,11-tetraazacyclotetradecane (H~2~TETP)^2-^, 2Na^+^.16H~2~O
• Chemical name: H2TETP
• Formula: C22 H70 N4 Na2 O24
• Calculated formula: C22 H70 N4 Na2 O24
• SMILES: C1CN(CCC[NH+](CCC(=O)[O-])CCN(CCC(=O)[O-])CCC[NH+]1CCC(=O)[O-])CCC(=O)[O-].[Na]1([OH2])([OH2])([OH2])([OH2])[OH2][Na]([OH2]1)([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O
• Title of publication: Disodium Hexadecahydrate Diprotonated Form of 1,4,8,11-Tetra(2-carboxy)ethyl-1,4,8,11-tetraazacyclotetradecane (H~2~TETP)^2{-^} at 110 K
• Authors of publication: Valérie Dahaoui-Gindrey; Slimane Dahaoui; Claude Lecomte; Frédéric Barbette; Roger Guilard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1797 - 1799
• a: 8.779 ± 0.001 Å
• b: 9.942 ± 0.002 Å
• c: 12.385 ± 0.002 Å
• α: 71.84 ± 0.01°
• β: 74.2 ± 0.01°
• γ: 87.29 ± 0.01°
• Cell volume: 987.5 ± 0.3 ų
• Cell temperature: 110 ± 3 K
• Ambient diffraction temperature: 110 ± 3 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 significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.036
• Goodness-of-fit parameter for significantly intense reflections: 1.59
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No