Information card for entry 2204711

Structure parameters

• Chemical name: 1,4-Bis[2-(6-bromohexyl)-2H-tetrazol-5-yl]benzene
• Formula: C20 H28 Br2 N8
• Calculated formula: C20 H28 Br2 N8
• SMILES: BrCCCCCCn1nnc(n1)c1ccc(cc1)c1nnn(n1)CCCCCCBr
• Title of publication: 1,4-Bis[2-(6-bromohexyl)-2<i>H</i>-tetrazol-5-yl]benzene
• Authors of publication: Fleming, Adrienne F. M.; Fintan Kelleher; Mahon, Mary F.; McGinley, John; Molloy, Kieran C.; Prajapati, Vipa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2388 - o2389
• a: 4.629 ± 0.0001 Å
• b: 5.703 ± 0.0001 Å
• c: 21.711 ± 0.0006 Å
• α: 87.494 ± 0.001°
• β: 85.631 ± 0.001°
• γ: 78.312 ± 0.002°
• Cell volume: 559.4 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes