Information card for entry 2103685

Structure parameters

• Formula: C10 H8 Br4 O4
• Calculated formula: C10 H8 Br4 O4
• SMILES: C#CC1(O)C(=C(Br)C(C(=C1Br)Br)(O)C#C)Br.O.O
• Title of publication: Crystal engineering in the <i>gem</i>-alkynol family: the key role of water in the structure of 2,3,5,6-tetrabromo-<i>trans</i>-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol dihydrate determined by X-ray and neutron diffraction at 150K
• Authors of publication: Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 560 - 566
• a: 12.6551 ± 0.0018 Å
• b: 12.6551 ± 0.0018 Å
• c: 8.734 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1398.8 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 138
• Hermann-Mauguin space group symbol: P 42/n c m :2
• Hall space group symbol: -P 4ac 2ac
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes