Information card for entry 2223767

Structure parameters

• Chemical name: Aqua(2-hydroxy-5-sulfonatobenzoato-κ<i>O</i>^1^)bis(2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-κ^2^<i>N</i>^7^,<i>N</i>^8^)zinc(II)
• Formula: C45 H30 N8 O7 S Zn
• Calculated formula: C45 H30 N8 O7 S Zn
• SMILES: c1ccc2c3c(c4ccc[n]5c4c2[n]1[Zn]15(OC(=O)c2c(ccc(c2)S(=O)(=O)[O-])O)([OH2])[n]2cccc4c5c(c6ccc[n]1c6c24)[nH]c(c1ccccc1)n5)[nH]c(c1ccccc1)n3
• Title of publication: Aqua(2-hydroxy-5-sulfonatobenzoato-κ<i>O</i>^1^)bis(2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-κ^2^<i>N</i>^7^,<i>N</i>^8^)zinc(II)
• Authors of publication: Han, Qiang; Wang, Xiang-Cheng; Li, Xiu-Ying; Yao, Guan-Xin; Yan, Yong-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m1282 - m1283
• a: 8.3257 ± 0.0008 Å
• b: 25.926 ± 0.002 Å
• c: 18.3271 ± 0.0013 Å
• α: 90°
• β: 101.259 ± 0.008°
• γ: 90°
• Cell volume: 3879.8 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes