Information card for entry 1515787

Structure parameters

• Formula: C67 H98 N10 O7 S
• Calculated formula: C67 H98 N10 O7 S
• SMILES: [O-]S(=O)(=O)[O-].O=C(Nc1cccc2c1[nH]c(c2)C(=O)Nc1cccc2c1[nH]cc2)Nc1cccc2c1[nH]c(c2)C(=O)Nc1cccc2c1[nH]cc2.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
• Title of publication: Acyclic indole and carbazole-based sulfate receptors
• Authors of publication: Gale, Philip A.; Hiscock, Jennifer R.; Jie, Chen Zhu; Hursthouse, Michael B.; Light, Mark E.
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 215
• a: 8.7802 ± 0.0001 Å
• b: 16.9156 ± 0.0004 Å
• c: 22.1638 ± 0.0005 Å
• α: 88.1703 ± 0.0011°
• β: 85.7351 ± 0.0012°
• γ: 82.7653 ± 0.0013°
• Cell volume: 3255.72 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No