Information card for entry 7051706

Structure parameters

• Common name: 7,16-bis(4-methoxybenzyl)-1,4,10,13-tetraoxa-7,16- diazoniacyclooctadecane dihexafluorotantalate dihydrate
• Chemical name: 7,16-bis(4-methoxybenzyl)-1,4,10,13-tetraoxa-7,16- diazoniacyclooctadecane dihexafluorotantalate dihydrate
• Formula: C28 H48 F12 N2 O8 Ta2
• Calculated formula: C28 H44.668 F12 N2 O6.334 Ta2
• Title of publication: Conformational mobility of 7,16-bis(4-methoxybenzyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane in molecular and proton-transfer complexes: X-ray and DFT studies
• Authors of publication: Fonari, Marina S.; Ganin, Eduard V.; Chumakov, Yurii M.; Botoshansky, Mark M.; Suwinska, Kinga; Basok, Stepan S.; Simonov, Yurii A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 1646
• a: 6.8062 ± 0.0011 Å
• b: 11.3381 ± 0.0018 Å
• c: 14.098 ± 0.002 Å
• α: 105.873 ± 0.009°
• β: 101.336 ± 0.009°
• γ: 106.175 ± 0.006°
• Cell volume: 960.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No