Information card for entry 4111322

Structure parameters

• Formula: C40 H53 N6 O6 P
• Calculated formula: C40 H53 N6 O6 P
• SMILES: P(=O)(O)([O-])O.[nH]1cc(c2ccccc12)c1nc2ccc(N(=O)=O)cc2nc1c1c[nH]c2c1cccc2.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Diindolylquinoxalines: Effective Indole-Based Receptors for Phosphate Anion
• Authors of publication: Jonathan L. Sessler; Dong-Gyu Cho; Vincent Lynch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16518 - 16519
• a: 19.3678 ± 0.0005 Å
• b: 25.611 ± 0.0007 Å
• c: 16.8824 ± 0.0004 Å
• α: 90°
• β: 110.106 ± 0.003°
• γ: 90°
• Cell volume: 7863.8 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2211
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No