Information card for entry 7220400

Structure parameters

• Formula: C32 H44 Cu N2 O10 P2
• Calculated formula: C32 H44 Cu N2 O10 P2
• SMILES: c1(c(cccc1C)C)OP(=O)(C(C)(C)O)O[Cu]1([n]2ccccc2c2cccc[n]12)(OP(=O)(C(C)(C)O)Oc1c(cccc1C)C)[OH2].O
• Title of publication: 2,6-Dimethylphenol derived H-phosphonate and α-hydroxyphosphonate: facile synthesis, crystal chemistry, supramolecular association and metal complexation
• Authors of publication: Hossain, Sazzat; Gupta, Sandeep K.; Murugavel, Ramaswamy
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 4355
• a: 16.269 ± 0.004 Å
• b: 24.011 ± 0.006 Å
• c: 18.92 ± 0.005 Å
• α: 90°
• β: 112.875 ± 0.004°
• γ: 90°
• Cell volume: 6810 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0872
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No