Information card for entry 2240148

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaqua(4,5-diazafluoren-9-one-κ^2^<i>N</i>,<i>N</i>')cadmium]-μ-2-hydroxy-5-sulfonatobenzoato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^5^]
• Formula: C18 H14 Cd N2 O9 S
• Calculated formula: C18 H14 Cd N2 O9 S
• SMILES: [Cd]12([n]3cccc4C(=O)c5ccc[n]1c5c34)(OS(=O)(=O)c1cc(c(cc1)O)C(=O)[O-])([OH2])([OH2])OC(=[O]2)c1cc(ccc1O)S(=O)(=O)O[Cd]1([n]2cccc3C(=O)c4ccc[n]1c4c23)([OH2])[OH2]
• Title of publication: Crystal structure of <i>catena</i>-poly[[diaqua(4,5-diazafluoren-9-one-κ^2^<i>N</i>,<i>N</i>')cadmium]-μ-2-hydroxy-5-sulfonatobenzoato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^5^]
• Authors of publication: Wang, Chun-Xiang; Li, Zhi-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: m387 - m388
• a: 7.6233 ± 0.0006 Å
• b: 12.8461 ± 0.001 Å
• c: 9.4625 ± 0.0007 Å
• α: 90°
• β: 98.155 ± 0.001°
• γ: 90°
• Cell volume: 917.29 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0151
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes