Information card for entry 2012042

Structure parameters

• Chemical name: Potassium 4-(4-bis(hydroxyethyl)amino-phenylazo)benzoate dihydrate
• Formula: C17 H22 K N3 O6
• Calculated formula: C17 H22 K N3 O6
• SMILES: [K+].N(CCO)(CCO)c1ccc(N=Nc2ccc(cc2)C(=O)[O-])cc1.O.O
• Title of publication: Polynuclear coordination compounds of alkali metal ions with organic chromophores
• Authors of publication: Centore, Roberto; Tuzi, Angela
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 698 - 701
• a: 8.238 ± 0.008 Å
• b: 7.498 ± 0.006 Å
• c: 15.016 ± 0.008 Å
• α: 90°
• β: 92.81 ± 0.05°
• γ: 90°
• Cell volume: 926.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes