Information card for entry 7118612

Structure parameters

• Formula: C60 H50 N4 O6
• Calculated formula: C60 H48 N4 O7
• SMILES: Oc1c2c3[nH]c(C(=c4nc(c5c(O)c(Oc6c(O)c(c7nc(=C(c8[nH]c(c9c(O)c(Oc1ccc2)ccc9)cc8)c1c(C)cc(cc1C)C)cc7)ccc6)ccc5)cc4)c1c(cc(cc1C)C)C)cc3.O
• 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: 23.498 ± 0.004 Å
• b: 38.393 ± 0.007 Å
• c: 23.36 ± 0.004 Å
• α: 90°
• β: 91.08 ± 0.003°
• γ: 90°
• Cell volume: 21071 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0989
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No