Information card for entry 2227022

Structure parameters

• Chemical name: 2,10-Bis(3-bromophenyl)-3,7,11,15-tetraoxa-8,16- diazatricyclo[12.2.1.1^6,9^]octadeca-1(16),6(18),8,14(17)-tetraene
• Formula: C24 H20 Br2 N2 O4
• Calculated formula: C24 H20 Br2 N2 O4
• SMILES: Brc1cccc(c1)[C@@H]1OCCc2onc(c2)[C@H](OCCc2cc1no2)c1cccc(c1)Br
• Title of publication: 2,10-Bis(3-bromophenyl)-3,7,11,15-tetraoxa-8,16-diazatricyclo[12.2.1.1^6,9^]octadeca-1(16),6(18),8,14(17)-tetraene
• Authors of publication: Ha, Kwang; Park, Sae Byul; Lee, Young Ju; Kim, Hyung Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2120
• a: 5.6446 ± 0.0004 Å
• b: 7.3703 ± 0.0005 Å
• c: 13.701 ± 0.001 Å
• α: 93.735 ± 0.001°
• β: 99.564 ± 0.001°
• γ: 102.363 ± 0.001°
• Cell volume: 546.03 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes