Information card for entry 2207165

Structure parameters

• Chemical name: Bis(1,10-phenanthroline)(3-sulfonatobenzoato)zinc(II) trihydrate
• Formula: C31 H26 N4 O8 S Zn
• Calculated formula: C31 H26 N4 O8 S Zn
• SMILES: [Zn]123([n]4cccc5ccc6ccc[n]1c6c45)([n]1cccc4ccc5ccc[n]2c5c14)OC(=[O]3)c1cc(S(=O)(=O)[O-])ccc1.O.O.O
• Title of publication: Bis(1,10-phenanthroline)(3-sulfonatobenzoato)zinc(II) trihydrate
• Authors of publication: Zhang, Li-Ping; Zhu, Long-Guan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m2438 - m2439
• a: 13.962 ± 0.0018 Å
• b: 15.403 ± 0.002 Å
• c: 16.157 ± 0.002 Å
• α: 73.823 ± 0.002°
• β: 72.46 ± 0.002°
• γ: 68.58 ± 0.002°
• Cell volume: 3028.2 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No