Information card for entry 4112999

Structure parameters

• Common name: metallomesogen
• Formula: C88 H84 Cl Cu N12 O20
• Calculated formula: C88 H84 Cl Cu N12 O20
• SMILES: [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)COC(=O)c1cc(c(c(c1)NC(=O)c1cc(cc(c1)OC)OC)C)NC(=O)c1cc(cc(c1)OC)OC)C)[n]1c(ccc3ccc4ccc([n]2c4c13)COC(=O)c1cc(c(c(c1)NC(=O)c1cc(cc(c1)OC)OC)C)NC(=O)c1cc(cc(c1)OC)OC)C.Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.N#CC
• Title of publication: Tuning Organogels and Mesophases with Phenanthroline Ligands and Their Copper Complexes by Inter- to Intramolecular Hydrogen Bonds
• Authors of publication: Raymond Ziessel; Guillaume Pickaert; Franck Camerel; Bertrand Donnio; Daniel Guillon; Michèle Cesario; Thierry Prangé
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 12403 - 12413
• a: 15.89 ± 0.003 Å
• b: 16.327 ± 0.003 Å
• c: 17.777 ± 0.003 Å
• α: 79.5 ± 0.05°
• β: 72.02 ± 0.05°
• γ: 73.9 ± 0.05°
• Cell volume: 4191 ± 2 ų
• Cell temperature: 450 ± 2 K
• Ambient diffraction temperature: 177 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections: 0.2659
• Weighted residual factors for all reflections included in the refinement: 0.2417
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.982 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No