Information card for entry 7113019

Structure parameters

• Formula: C71 H106 N16 O3 S6
• Calculated formula: C71 H106 N16 O3 S6
• SMILES: S=C(Nc1ccccc1)NCCN(CCNC(=S)Nc1ccccc1)CCNC(=S)Nc1ccccc1.S=C(Nc1ccccc1)NCCN(CCNC(=S)Nc1ccccc1)CCNC(=S)Nc1ccccc1.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.C(=O)([O-])[O-]
• Title of publication: Tripodal transmembrane transporters for bicarbonate.
• Authors of publication: Busschaert, Nathalie; Gale, Philip A.; Haynes, Cally J. E.; Light, Mark E.; Moore, Stephen J.; Tong, Christine C.; Davis, Jeffery T.; Harrell, Jr, William A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 34
• Pages of publication: 6252 - 6254
• a: 24.1742 ± 0.0005 Å
• b: 24.4456 ± 0.0007 Å
• c: 12.7595 ± 0.0004 Å
• α: 90°
• β: 93.313 ± 0.002°
• γ: 90°
• Cell volume: 7527.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No