Information card for entry 2013127

Structure parameters

• Chemical name: [7,13-bis(2-aminobenzyl)-1,4,10-trioxa- 7,13-diazacyclopentadecane]diisothiocyanatobarium(II)
• Formula: C26 H36 Ba N6 O3 S2
• Calculated formula: C26 H36 Ba N6 O3 S2
• Title of publication: [7,13-Bis(2-aminobenzyl)-1,4,10-trioxa-7,13-diazacyclopentadecane]diisothiocyanatobarium(II)
• Authors of publication: Avecilla, Fernando; Esteban, David; Platas-Iglesias, Carlos; De Blas, Andres; Rodríguez-Blas, Teresa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: m16 - m17
• a: 10.4878 ± 0.0002 Å
• b: 12.2591 ± 0.0002 Å
• c: 11.975 ± 0.0003 Å
• α: 90°
• β: 95.029 ± 0.001°
• γ: 90°
• Cell volume: 1533.71 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes