Information card for entry 7000727

Structure parameters

• Formula: C12 H15 N3 O5 S
• Calculated formula: C12 H15 N3 O5 S
• SMILES: S(=O)(=O)(c1ccc(cc1)N=Nc1ccc(cc1)[NH3+])[O-].O.O
• Title of publication: Systematic investigation on the coordination chemistry of a sulfonated monoazo dye: Ligand-dominated d- and f-block derivatives
• Authors of publication: Lü, Jian; Gao, Shui-Ying; Lin, Jing-Xiang; Shi, Lin-Xi; Cao, Rong; Batten, Stuart R.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 11
• Pages of publication: 1944 - 1953
• a: 8.049 ± 0.004 Å
• b: 11.47 ± 0.005 Å
• c: 16.228 ± 0.008 Å
• α: 85.964 ± 0.015°
• β: 84.38 ± 0.014°
• γ: 70.814 ± 0.013°
• Cell volume: 1407 ± 1.2 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: 0.0794
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No