Information card for entry 7009177

Structure parameters

• Formula: C58 H67 O4 P
• Calculated formula: C58 H67 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.c1(ccccc1)C
• 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: 17.9 ± 0.003 Å
• b: 21.4197 ± 0.0019 Å
• c: 24.477 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9384.8 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1543
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No