Information card for entry 2221318

Structure parameters

• Common name: 1,3:4,6-Bis(1,4-dibromo-2,3-xylyen)tetrahydro-3a,6a-bis(ethoxycarbonyl) imidazo[4,5-<i>d</i>]imidazole-2,5(1<i>H</i>,3H)-dione
• Chemical name: Diethyl 6,9,17,20-tetrabromo-2,13- dioxohexacyclo[10.10.2.0^3,24^.0^5,10^.0^14,23^.0^16,21^]tetracosa- 5,7,9,16,18,20-hexaene-23,24-dicarboxylate
• Formula: C26 H22 Br4 N4 O6
• Calculated formula: C26 H22 Br4 N4 O6
• SMILES: CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(Br)ccc2Br)c(Br)ccc4Br
• Title of publication: Diethyl 6,9,17,20-tetrabromo-2,13-dioxohexacyclo[10.10.2.0^3,24^.0^5,10^.0^14,23^.0^16,21^]tetracosa-5,7,9,16,18,20-hexaene-23,24-dicarboxylate
• Authors of publication: Zhu, Yanping; Chen, Yan; Sun, Yichong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o804
• a: 12.3545 ± 0.0016 Å
• b: 16.256 ± 0.002 Å
• c: 13.8793 ± 0.0018 Å
• α: 90°
• β: 93.396 ± 0.002°
• γ: 90°
• Cell volume: 2782.6 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• 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: 0.1334
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes