Information card for entry 7118610

Structure parameters

• Formula: C32 H27 B N2 O4
• Calculated formula: C32 H27 B N2 O4
• SMILES: O(C)c1c2O[B]34Oc5c(OC)cccc5c5[n]4c(=C(c4n3c(c2ccc1)cc4)c1c(cc(C)cc1C)C)cc5
• 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: 17.1558 ± 0.0006 Å
• b: 11.8814 ± 0.0004 Å
• c: 24.8691 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5069.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No