Information card for entry 2207550

Structure parameters

• Chemical name: Bis(triaquasodium) 2,5-dibenzoylterephthalate tetrahydrate
• Formula: C22 H32 Na2 O16
• Calculated formula: C22 H32 Na2 O16
• SMILES: c1c(C(=O)c2ccccc2)c(C(=O)[O-])cc(c1C(=O)[O-])C(=O)c1ccccc1.O.O.O.[Na+].[Na+].O.O.O.O.O.O.O
• Title of publication: Bis(triaquasodium) 2,5-dibenzoylterephthalate tetrahydrate
• Authors of publication: Wang, Dan-Dan; Zhu, Hong-Jun; Song, Guang-Liang; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2610 - m2612
• a: 6.28 ± 0.0013 Å
• b: 8.665 ± 0.0017 Å
• c: 13.709 ± 0.003 Å
• α: 105.41 ± 0.03°
• β: 99.37 ± 0.03°
• γ: 92.7 ± 0.03°
• Cell volume: 706.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes