Information card for entry 2217882

Structure parameters

• Chemical name: [2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate
• Formula: C52 H36 N4 O9 Zn
• Calculated formula: C52 H36 N4 O9 Zn
• SMILES: [Zn]123(OC(=[O]1)c1ccccc1c1ccccc1C(=O)O)([n]1c4c5[n]2cccc5ccc4ccc1)[n]1c2c4[n]3cccc4ccc2ccc1.[O-]C(=O)c1ccccc1c1ccccc1C(=O)O.O
• Title of publication: [2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate
• Authors of publication: Huang, Wei-Wei; Yang, Shi-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m525 - m526
• a: 10.8208 ± 0.0011 Å
• b: 13.7475 ± 0.0014 Å
• c: 14.9231 ± 0.0016 Å
• α: 77.824 ± 0.002°
• β: 77.294 ± 0.002°
• γ: 85.052 ± 0.002°
• Cell volume: 2115 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.126
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes