Information card for entry 2014691

Structure parameters

• Common name: N,N'-Dibenzyl-4,13-diaza-18-crown-6
• Chemical name: 7,16-Dibenzyl-1,4,10,13-tetraoxo-7,16-diazacyclooctadecane
• Formula: C26 H38 N2 O4
• Calculated formula: C26 H38 N2 O4
• SMILES: O1CCOCCN(CCOCCOCCN(CC1)Cc1ccccc1)Cc1ccccc1
• 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: 16.993 ± 0.003 Å
• b: 22.455 ± 0.005 Å
• c: 13.391 ± 0.003 Å
• α: 90°
• β: 103.48 ± 0.03°
• γ: 90°
• Cell volume: 4968.9 ± 1.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.1355
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes