Information card for entry 4026863

Structure parameters

• Formula: C41 H51.17 N5 O14.33 P2.5
• Calculated formula: C41 H41 N5 O14.3333 P2.5
• SMILES: n1c2c3cccc2cc2cccc(c12)CNC(=O)[C@@H]([NH2+]Cc1cc(C[NH2+][C@H](C(=O)NC3)Cc2ccccc2)ccc1)Cc1ccccc1.n1c2c3cccc2cc2cccc(c12)CNC(=O)[C@@H]([NH2+]Cc1cc(C[NH2+][C@H](C(=O)NC3)Cc2ccccc2)ccc1)Cc1ccccc1.P(=O)(O)(O)[O-].P(=O)(O)(O)[O-].P(=O)(O)(O)O.O.O.O.P(=O)(O)(O)[O-].P(=O)(O)(O)[O-].O.O
• Title of publication: Fluorescent Acridine-Based Receptors for H2PO4-
• Authors of publication: Vicente Martí-Centelles; M. Isabel Burguete; Francisco Galindo; M. Angeles Izquierdo; D. Krishna Kumar; Andrew J.P. White; Santiago V. Luis; Ramón Vilar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 490 - 500
• a: 30.4865 ± 0.0006 Å
• b: 30.4865 ± 0.0006 Å
• c: 12.0383 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9689.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2318
• Weighted residual factors for all reflections included in the refinement: 0.2622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No