Information card for entry 2012043

Structure parameters

• Chemical name: Sodium 4-({4-[N,N-bis(2-hydroxyethyl)amino]phenyl}diazenyl)benzoate 3.5-hydrate
• Formula: C17 H25 N3 Na O7.5
• Calculated formula: C17 H25 N3 Na O7.5
• SMILES: O.[Na+].O.C(O)CN(c1ccc(/N=N/c2ccc(C(=O)[O-])cc2)cc1)CCO.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: 9.023 ± 0.003 Å
• b: 11.818 ± 0.003 Å
• c: 19.4 ± 0.005 Å
• α: 99.31 ± 0.04°
• β: 99.41 ± 0.04°
• γ: 93.36 ± 0.02°
• Cell volume: 2006.3 ± 1.1 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: 0.1215
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes