Information card for entry 4322544

Structure parameters

• Formula: C27 H19 Cl Cu N5 O8 P
• Calculated formula: C27 H19 Cl Cu N5 O8 P
• SMILES: [Cu]12(Cl)(OP(=O)(Oc3ccc(N(=O)=O)cc3)Oc3ccc(N(=O)=O)cc3)[n]3c(c4[n]1c(c1[n]2cccc1)ccc4)cccc3
• 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: 8.067 ± 0.005 Å
• b: 10.199 ± 0.007 Å
• c: 16.806 ± 0.011 Å
• α: 96.87 ± 0.05°
• β: 101.83 ± 0.05°
• γ: 91.4 ± 0.05°
• Cell volume: 1341.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No