Information card for entry 7213366

Structure parameters

• Common name: MCPTweezer
• Chemical name: MCPTweezer
• Formula: C74 H94 Cl12 O6
• Calculated formula: C74 H94 Cl12 O6
• SMILES: C1Cc2cc(cc(c2OC)CCc2cc(cc(c2OC)CCc2cc(cc1c2OC)c1cc2CCc3cc(cc(CCc4cc(cc(CCc(c1)c2OC)c4OC)C(C)(C)C)c3OC)C(C)(C)C)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Preparation and structures of novel [2.2.2]metacyclophane tweezers
• Authors of publication: Sawada, Tsuyoshi; Yamada, Masaki; Thiemann, Thies; Mataka, Shuntaro
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 2623
• a: 37.11 ± 0.008 Å
• b: 10.064 ± 0.002 Å
• c: 20.82 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7776 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.2754
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections: 0.3338
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No