Information card for entry 7118613

Structure parameters

• Formula: C32 H30 N2 O4
• Calculated formula: C32 H29 N2 O4
• SMILES: O(C)c1c(O)c(c2nc(=C(c3[nH]c(c4c(O)c(OC)ccc4)cc3)c3c(cc(cc3C)C)C)cc2)ccc1
• 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: 13.3625 ± 0.0009 Å
• b: 13.7619 ± 0.0009 Å
• c: 28.7802 ± 0.0018 Å
• α: 90°
• β: 90.967 ± 0.003°
• γ: 90°
• Cell volume: 5291.7 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1468
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.2529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.428
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No