Information card for entry 2018822

Structure parameters

• Chemical name: (1<i>R</i><i>S</i>,3<i>R</i><i>S</i>,4<i>R</i><i>S</i>,10<i>S</i><i>R</i>)-2,2,3,10-Tetrabromo-1,2,3,4-tetrahydro-1,4-ethanonaphthalene
• Formula: C12 H10 Br4
• Calculated formula: C12 H10 Br4
• SMILES: Br[C@@H]1[C@H]2c3c([C@@H](C1(Br)Br)[C@@H](Br)C2)cccc3.Br[C@H]1[C@@H]2c3c([C@H](C1(Br)Br)[C@H](Br)C2)cccc3
• Title of publication: A tetrabromo-1,4-ethanonaphthalene and related dibromo-1,4-ethenonaphthalene
• Authors of publication: Boeré, René T.; Bender, Christopher O.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 247 - 250
• a: 6.9532 ± 0.0004 Å
• b: 8.4323 ± 0.0005 Å
• c: 11.9669 ± 0.0007 Å
• α: 94.706 ± 0.001°
• β: 91.257 ± 0.001°
• γ: 110.892 ± 0.001°
• Cell volume: 652.31 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0245
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes