Information card for entry 2012449

Structure parameters

• Chemical name: Barium(II)-2,4-dinitrophenolate-18-Crown-6
• Formula: C24 H30 Ba N4 O16
• Calculated formula: C24 H30 Ba N4 O16
• SMILES: [Ba]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)(Oc1ccc(cc1N(=O)=O)N(=O)=O)Oc1ccc(cc1N(=O)=O)N(=O)=O
• Title of publication: Barium(II)‒2,4-dinitrophenolate‒18-crown-6 at 183K
• Authors of publication: Usman, Anwar; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m45 - m47
• a: 7.2679 ± 0.0003 Å
• b: 15.0351 ± 0.0007 Å
• c: 13.3607 ± 0.0006 Å
• α: 90°
• β: 91.921 ± 0.001°
• γ: 90°
• Cell volume: 1459.15 ± 0.11 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes