Information card for entry 7204833

Structure parameters

• Common name: bis(phenanthroline)benzylphosphonic acid copper(ii) benzylphosphonate
• Chemical name: bis(phenanthroline)benzylphosphonic acid copper(II) benzylphosphonate
• Formula: C38 H34 Cu N4 O11.5 P2
• Calculated formula: C38 H37 Cu N4 O10 P2
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]14([n]2cccc3ccc4ccc[n]1c4c23)OP(=O)(Cc1ccccc1)O.c1(ccccc1)CP(=O)(O)[O-].O.O.O.O
• Title of publication: Supramolecular bidentate amine derivatives of copper(ii) organophosphonates
• Authors of publication: Clarke, Rachael; Latham, Kay; Rix, Colin; Hobday, Malcolm; White, Jonathan
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 42
• a: 33.209 ± 0.006 Å
• b: 10.097 ± 0.002 Å
• c: 27.247 ± 0.002 Å
• α: 90°
• β: 119.38 ± 0.01°
• γ: 90°
• Cell volume: 7961 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No