Information card for entry 2209155

Structure parameters

• Chemical name: (1R,3S,4S,6R)-1,2,3,4,5,6-hexabromo-1,2,3,4,5,6-hexahydropentalene‒ (1R,2R,4S,5S)-1,2,3,4,5,6-hexabromo-1,2,4,5-tetrahydropentalene (1/1)
• Formula: C16 H10 Br12
• Calculated formula: C16 H10 Br12
• SMILES: Br[C@@H]1[C@@H](Br)C(=C2C1=C(Br)[C@H]([C@@H]2Br)Br)Br.Br[C@@H]1[C@@H](Br)C2=C([C@H]1Br)[C@H]([C@@H]([C@H]2Br)Br)Br
• Title of publication: A 1:1 cocrystal of (1<i>R</i>,3<i>S</i>,4<i>S</i>,6<i>R</i>)-1,2,3,4,5,6-hexabromo-1,2,3,4,5,6-hexahydropentalene and (1<i>R</i>,2<i>R</i>,4<i>S</i>,5<i>S</i>)-1,2,3,4,5,6-hexabromo-1,2,4,5-tetrahydropentalene
• Authors of publication: Hökelek, Tuncer; Günbaş, Duygu D.; Algı, Fatih; Balcı, Metin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2466 - o2468
• a: 8.258 ± 0.002 Å
• b: 8.483 ± 0.002 Å
• c: 10.85 ± 0.005 Å
• α: 72.274 ± 0.003°
• β: 71.128 ± 0.003°
• γ: 69.733 ± 0.002°
• Cell volume: 658.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1307
• Residual factor for significantly intense reflections: 0.1233
• Weighted residual factors for significantly intense reflections: 0.291
• Weighted residual factors for all reflections included in the refinement: 0.299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.361
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes