Information card for entry 4322545

Structure parameters

• Formula: C27 H21 Cl Cu N3 O4 P
• Calculated formula: C27 H21 Cl Cu N3 O4 P
• SMILES: [Cu]12(Cl)(OP(=O)(Oc3ccccc3)Oc3ccccc3)[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1
• Title of publication: Molecular Recognition of Activated and Unactivated Phosphate Diesters
• Authors of publication: Paul E. Jurek; Arthur E. Martell
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 6003 - 6007
• a: 11.3146 ± 0.0018 Å
• b: 7.6932 ± 0.0012 Å
• c: 28.445 ± 0.01 Å
• α: 90°
• β: 99.322 ± 0.003°
• γ: 90°
• Cell volume: 2443.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.084
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.354
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No