Information card for entry 1514290

Structure parameters

• Common name: (4,8,14,18,23,27-hexa-azonia-1,11-diaza-6(9,10)-anthracena-16,25(1,4)-dibenzena bicyclo[9.9.9]nonacosaphane pertechnetate clathrate) penta(triflate) heptahydrate
• Formula: C49 H78 F15 N8 O26 S5 Tc
• Calculated formula: C49 H78 F15 N8 O26 S5 Tc
• SMILES: [Tc](=O)(=O)(=O)[O-].C1C[NH2+]Cc2ccc(cc2)C[NH2+]CCN2CC[NH2+]Cc3ccc(C[NH2+]CCN1CC[NH2+]Cc1c4ccccc4c(c4ccccc14)C[NH2+]CC2)cc3.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O.O.O.O.O.O.O
• Title of publication: Fluorescent sensing of 99Tc pertechnetate in water
• Authors of publication: Amendola, Valeria; Bergamaschi, Greta; Boiocchi, Massimo; Alberto, Roger; Braband, Henrik
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1820
• a: 13.0099 ± 0.0002 Å
• b: 17.557 ± 0.0004 Å
• c: 32.9333 ± 0.0004 Å
• α: 90°
• β: 89.226 ± 0.001°
• γ: 90°
• Cell volume: 7521.8 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• 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: 0.124
• Residual factor for significantly intense reflections: 0.1125
• Weighted residual factors for significantly intense reflections: 0.3608
• Weighted residual factors for all reflections included in the refinement: 0.38
• Goodness-of-fit parameter for all reflections included in the refinement: 1.717
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No