Information card for entry 7118611

Structure parameters

• Formula: C64 H59 Al2 N4 Na O11
• Calculated formula: C64 H55 Al2 N4 Na O11
• SMILES: c12C(c3c(C)cc(cc3C)C)=c3[n]4c(cc3)c3cccc5[O]6[Na]789%10([OH2])[O]([Al]4%11(n1c(c1c(c(ccc1)[O]%10c1c4c(ccc1)c1[n]%10c(=C(c%12n%13c(c%14c(c6ccc%14)[O]8[Al]%10%13([O]94)([OH]C)[OH]C)cc%12)c4c(C)cc(cc4C)C)cc1)[O]7%11)cc2)([OH]C)[OH]C)c35
• Title of publication: Synthesis of a new family of ionophores based on aluminum-dipyrrin complexes (ALDIPYs) and their strong recognition of alkaline earth ions.
• Authors of publication: Saikawa, Makoto; Daicho, Manami; Nakamura, Takashi; Uchida, Junji; Yamamura, Masaki; Nabeshima, Tatsuya
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 21
• Pages of publication: 4014 - 4017
• a: 24.6207 ± 0.0014 Å
• b: 7.271 ± 0.003 Å
• c: 35.445 ± 0.006 Å
• α: 90°
• β: 111.987 ± 0.003°
• γ: 90°
• Cell volume: 5884 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1919
• Residual factor for significantly intense reflections: 0.1208
• Weighted residual factors for significantly intense reflections: 0.3497
• Weighted residual factors for all reflections included in the refinement: 0.3923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No