Information card for entry 1551837

Structure parameters

• Formula: C85 H122 Cl2 N15 Na O9
• Calculated formula: C85 H117 Cl2 N15 Na O9
• SMILES: [Na]1([O]=C2c3cccc(C(=O)NCCCC4(c5ccc(C(c6[nH]c(C(c7ccc(C(c8ccc4[nH]8)(C)C)[nH]7)(C)CCCN2)cc6)(C)C)[nH]5)C)n3)([O]=C2c3cccc(C(NCCCC4(c5ccc(C(c6[nH]c(C(c7ccc(C(c8ccc4[nH]8)(C)C)[nH]7)(C)CCCN2)cc6)(C)C)[nH]5)C)=[O][Na]([O]=C2c4cccc(C(=O)NCCCC5(c6ccc(C(c7[nH]c(C(c8ccc(C(c9ccc5[nH]9)(C)C)[nH]8)(C)CCCN2)cc7)(C)C)[nH]6)C)n4)([O]=C2c4cccc(C(NCCCC5(c6ccc(C(c7[nH]c(C(c8ccc(C(c9ccc5[nH]9)(C)C)[nH]8)(C)CCCN2)cc7)(C)C)[nH]6)C)=[O]1)n4)([OH2])[OH2])n3)([OH2])[OH2].C[N+](C)(C)C.[Cl-].[Cl-].OC.OC.OC.C[N+](C)(C)C.[Cl-].[Cl-].OC.OC.CO
• 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: 10.6334 ± 0.0012 Å
• b: 20.29 ± 0.002 Å
• c: 21.869 ± 0.003 Å
• α: 66.724 ± 0.003°
• β: 81.164 ± 0.003°
• γ: 88.956 ± 0.003°
• Cell volume: 4278.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.37
• Residual factor for significantly intense reflections: 0.1668
• Weighted residual factors for significantly intense reflections: 0.313
• Weighted residual factors for all reflections included in the refinement: 0.4299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No