Information card for entry 2014692

Structure parameters

• Common name: N,N'-dibenzyl-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadecane bis tetrafluoroborate monohydrate
• Chemical name: N,N'-dibenzyl-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadecane bis tetrafluoroborate monohydrate
• Formula: C26 H40 B2 F8 N2 O4.2
• Calculated formula: C26 H40 B2 F8 N2 O4.204
• Title of publication: A new phase of 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane, and 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadecane bis(tetrafluoroborate) monohydrate, both determined at 123K
• Authors of publication: Basok, Stepan S.; Croitoru Lilia; Fonari, Marina S.; Ganin, Eduard V.; Gelmboldt, Vladimir O.; Lipkowski, Janusz; Simonov, Yurii A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o188 - o192
• a: 7.929 ± 0.0006 Å
• b: 9.387 ± 0.0006 Å
• c: 11.607 ± 0.0007 Å
• α: 69.342 ± 0.004°
• β: 72.226 ± 0.004°
• γ: 81.48 ± 0.004°
• Cell volume: 768.98 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes