Information card for entry 2102177

Structure parameters

• Chemical name: 2,3,5,6-tetrabromo-trans-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol
• Formula: C10 H4 Br4 O2
• Calculated formula: C10 H4 Br4 O2
• SMILES: C#CC1(O)C(=C(Br)C(C(=C1Br)Br)(O)C#C)Br
• Title of publication: Crystal engineering in the <i>gem</i>-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-<i>trans</i>-1,4-diethynylcyclohexa-2,5-diene-1,4-diols
• Authors of publication: Madhavi, N. N. L.; Desiraju, Gautam R.; Bilton, Claire; Howard, Judith A. K.; Allen, Frank H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1063 - 1070
• a: 8.9147 ± 0.0003 Å
• b: 12.6402 ± 0.0005 Å
• c: 12.6547 ± 0.0005 Å
• α: 85.738 ± 0.001°
• β: 69.625 ± 0.001°
• γ: 72.72 ± 0.01°
• Cell volume: 1275.75 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0439
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No