Information card for entry 2102176

Structure parameters

• Chemical name: 2,3,5,6-tetrachloro-trans-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol
• Formula: C10 H4 Cl4 O2
• Calculated formula: C10 H4 Cl4 O2
• SMILES: C#CC1(O)C(=C(Cl)C(C(=C1Cl)Cl)(O)C#C)Cl
• 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: 16.758 ± 0.002 Å
• b: 16.758 ± 0.002 Å
• c: 8.865 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2489.6 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No