Information card for entry 1551839

Structure parameters

• Formula: C92 H138 Cl2 N15 Na O9
• Calculated formula: C86 H114 Cl2 N15 Na O9
• SMILES: c12ccc([nH]1)C1(C)c3ccc([nH]3)C(c3[nH]c(cc3)C(c3[nH]c(cc3)C2(C)C)(CCCCNC(c2cccc(n2)C(NCCCC1)=O)=O)C)(C)C.O.[Na+].O=C1NCCCCC2(C)c3ccc(C(C)(C)c4[nH]c(C(CCCCNC(c5nc1ccc5)=O)(C)c1[nH]c(C(C)(C)c5ccc2[nH]5)cc1)cc4)[nH]3.O.O.[Cl-].[N+](C)(C)(C)C.[Cl-].O.O
• Title of publication: Synthetic ion transporters can induce apoptosis by facilitating chloride anion transport into cells
• Authors of publication: Sung-Kyun Ko; Sung Kuk Kim; Andrew Share; Vincent M. Lynch; Jinhong Park; Wan Namkung; Wim Van Rossom; Nathalie Busschaert; Philip A. Gale; Jonathan L. Sessler; Injae Shin
• Journal of publication: Nature Chemistry
• Year of publication: 2014
• Journal volume: 6
• Pages of publication: 885 - 892
• a: 33.279 ± 0.005 Å
• b: 18.277 ± 0.004 Å
• c: 31.785 ± 0.005 Å
• α: 90°
• β: 108.793 ± 0.009°
• γ: 90°
• Cell volume: 18302 ± 6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1421
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.2621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No