Information card for entry 7001043

Structure parameters

• Formula: C56 H64 O4
• Calculated formula: C56 H64 O4
• SMILES: c12c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C2)OCC#C)OCC#C)OCC#C)OCC#C
• Title of publication: Synthesis of mono-, di- and tetra-alkyne functionalized calix[4]arenes: Reactions of these multipodal ligands with dicobalt octacarbonyl to give complexes which contain up to eight cobalt atoms
• Authors of publication: Chetcuti, Michael J.; Devoille, Aline M. J.; Othman, Amel Ben; Souane, Rachid; Thuéry, Pierre; Vicens, Jacques
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 16
• Pages of publication: 2999 - 3008
• a: 20.2796 ± 0.0016 Å
• b: 20.2796 ± 0.0016 Å
• c: 11.3604 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4672.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No