Information card for entry 4112998

Structure parameters

• Common name: mesomorphic phenanthroline derivative
• Formula: C40 H36 N4 O8
• Calculated formula: C40 H36 N4 O8
• SMILES: n1c(ccc2ccc3ccc(nc3c12)COC(=O)c1cc(c(c(c1)NC(=O)c1cc(cc(c1)OC)OC)C)NC(=O)c1cc(cc(c1)OC)OC)C
• 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: 8.974 ± 0.002 Å
• b: 12.086 ± 0.002 Å
• c: 17.068 ± 0.003 Å
• α: 68.88 ± 0.05°
• β: 80.04 ± 0.05°
• γ: 79.18 ± 0.05°
• Cell volume: 1684.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.966 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No