Information card for entry 7009178

Structure parameters

• Formula: C52 H61 Cl2 O4 P
• Calculated formula: C52 H61 Cl2 O4 P
• SMILES: P12Oc3c4Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc3cc(c4)C(C)(C)C)c7OCc3ccccc3)C(C)(C)C)c6O2)C(C)(C)C)c5O1)C(C)(C)C.ClCCl
• Title of publication: Calix[4]arene based monophosphites, identification of three conformations and their use in the rhodium-catalysed hydroformylation of 1-octene
• Authors of publication: Parlevliet, Floris J.; Kiener, Christoph; Fraanje, Jan; Goubitz, Kees; Lutz, Martin; Spek, Anthony L.; Kamer, Paul C. J.; van Leeuwen, Piet W. N. M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 1113
• a: 12.013 ± 0.002 Å
• b: 13.353 ± 0.001 Å
• c: 16.616 ± 0.006 Å
• α: 75.59 ± 0.02°
• β: 73.23 ± 0.02°
• γ: 67.607 ± 0.01°
• Cell volume: 2330.3 ± 1 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No