Information card for entry 7001556

Structure parameters

• Formula: C112 H126 Bi2 O21
• Calculated formula: C112 H122 Bi2 O21
• SMILES: c12c3cccc1Cc1cccc4c1O[Bi]1(O2)Oc2c(cccc2C4)Cc2cccc(c2O)Cc2c(c(ccc2)Cc2cccc(c2O)C3)[OH][Bi]23Oc4c5cccc4Cc4cccc(c4O2)Cc2cccc(c2O3)Cc2cccc(c2O)Cc2c([OH]1)c(ccc2)Cc1cccc(c1O)C5.C1CCCO1.C1CCCO1.C1CCCO1.C1OCCC1.O.C1CCCO1.C1CCCO1.C1CCCO1.O
• Title of publication: Synthesis of bismuth and antimony complexes of the “larger” calix[n]arenes (n = 6‒8); from mononuclear to tetranuclear complexes
• Authors of publication: Mendoza-Espinosa, Daniel; Rheingold, Arnold L.; Hanna, Tracy A.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 26
• Pages of publication: 5226 - 5238
• a: 13.94 ± 0.003 Å
• b: 24.307 ± 0.005 Å
• c: 29.061 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9847 ± 4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No