Information card for entry 2014341

Structure parameters

• Chemical name: Disodium 2,5-dianilinoterephthalate decahydrate
• Formula: C20 H34 N2 Na2 O14
• Calculated formula: C20 H33 N2 Na2 O14
• SMILES: [Na+].[Na+].O.O.O.O.O.O.O.O.O.O.c1(c(cc(c(c1)Nc1ccccc1)C(=O)[O-])Nc1ccccc1)C(=O)[O-]
• Title of publication: Disodium 2,5-bis(phenylamino)terephthalate decahydrate, an intermediate in the industrial synthesis of quinacridone pigments
• Authors of publication: Schmidt, Martin U.; Schmiermund, Torsten; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m37 - m40
• a: 8.7638 ± 0.0007 Å
• b: 12.4371 ± 0.001 Å
• c: 13.572 ± 0.0011 Å
• α: 110.55 ± 0.006°
• β: 97.483 ± 0.007°
• γ: 101.857 ± 0.006°
• Cell volume: 1322.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes