Information card for entry 7001561

Structure parameters

• Formula: C252 H208 Bi8 N2 O21
• Calculated formula: C245 H197 Bi8 N2 O21
• SMILES: [Bi]123456[O]7c8c9cc(cc8Cc8cc(cc%10c8[O]1[Bi]18%115Oc5c(C%10)cc(cc5Cc5cc(cc(c5O1)Cc1cc(cc5c1[O]8[Bi]18([O]%10c%12c(C5)cc(cc%12Cc5cc(cc%12c5O[Bi]67%10(Oc5c(C%12)cc(cc5C9)Cc5ccccc5)[O]31[Bi]1356[O]7c9c%10cc(cc9Cc9cc(cc%12c9O[Bi]9%1367Oc6c(C%12)cc(cc6Cc6c7[O]9[Bi]9%12([O]%14c%15c(Cc7cc(Cc7ccccc7)c6)cc(cc%15Cc6cccc7c6O[Bi]6%12%14(Oc%12c(cc(cc%12C7)Cc7ccccc7)Cc7cc(cc(c7[O]16)C%10)Cc1ccccc1)[O]59)Cc1ccccc1)([O]43%13)([O]8)[N]#CC)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)[O]2%11)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.C(#N)C.c1ccccc1
• 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: 19.468 ± 0.004 Å
• b: 22.096 ± 0.004 Å
• c: 27.093 ± 0.006 Å
• α: 92.148 ± 0.004°
• β: 90.463 ± 0.004°
• γ: 112.019 ± 0.003°
• Cell volume: 10794 ± 4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.1178
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No