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Information card for entry 2103684
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Coordinates | 2103684.cif |
---|---|
Original IUCr paper | HTML |
Formula | C10 H8 Br4 O4 |
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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 Å3 |
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 | 0.0607 |
Residual factor for significantly intense reflections | 0.0607 |
Weighted residual factors for all reflections included in the refinement | 0.0819 |
Goodness-of-fit parameter for all reflections included in the refinement | 6.188 |
Diffraction radiation probe | neutron |
Diffraction radiation type | neutron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2103684.html
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