Information card for entry 1551840

Structure parameters

• Formula: C49 H71 Cl N8 O2
• Calculated formula: C49 H71 Cl N8 O2
• SMILES: O=C1c2cccc(C(=O)NCCCCC3(C)c4ccc(C(C)(c5ccc([nH]5)C(CCCCN1)(C)c1[nH]c(cc1)C(C)(C)c1[nH]c3cc1)C)[nH]4)n2.C(C)[N+](CC)(CC)CC.[Cl-]
• 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: 10.466 ± 0.0003 Å
• b: 11.298 ± 0.0004 Å
• c: 20.076 ± 0.0005 Å
• α: 90°
• β: 104.461 ± 0.002°
• γ: 90°
• Cell volume: 2298.67 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.197
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No