Information card for entry 2214471

Structure parameters

• Chemical name: Bis(μ-3-amino-5-carboxybenzoato-κ^2^O:O')bis[(5- aminoisophthalato)triaquasodium(I)]
• Formula: C32 H38 N4 Na2 O22
• Calculated formula: C32 H38 N4 Na2 O22
• SMILES: O1C(=O)c2cc([NH3+])cc(c2)C(O)=[O][Na](OC(=O)c2cc([NH3+])cc(c2)C(=O)[O-])([OH2])([OH2])([OH2])OC(=O)c2cc([NH3+])cc(c2)C(O)=[O][Na]1(OC(=O)c1cc([NH3+])cc(c1)C(=O)[O-])([OH2])([OH2])([OH2])
• Title of publication: Bis(μ-3-amino-5-carboxybenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(5-aminoisophthalato)triaquasodium(I)]
• Authors of publication: Rong-Hua Zeng; Feng Sun; La-Sheng Jiang; You-Wen Tang; Zhan-Qiang Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1813 - m1814
• a: 8.1889 ± 0.0003 Å
• b: 8.8821 ± 0.0003 Å
• c: 12.6381 ± 0.0005 Å
• α: 95.251 ± 0.002°
• β: 98.649 ± 0.002°
• γ: 95.2 ± 0.002°
• Cell volume: 899.86 ± 0.06 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: 0.0531
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes