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Information card for entry 7216892
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Coordinates | 7216892.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3,3'-[(2,2',4,4',6,6'-hexaiodo-1,1'-biphenyl)-3,3' diylbis(oxy)]bis(1,2-propanediol) |
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Formula | C18 H16 I6 O6 |
Calculated formula | C18 H10 I6 O6 |
SMILES | Ic1c(OC[C@@H](O)CO)c(I)cc(I)c1c1c(I)c(OC[C@H](O)CO)c(I)cc1I |
Title of publication | Syntheses and X-ray crystal structures of derivatives of 2,2′,4,4′,6,6′-hexaiodobiphenyl |
Authors of publication | Anelli, Pier Lucio; Brocchetta, Marino; Maffezzoni, (the late) Costantino; Paoli, Paola; Rossi, Patrizia; Uggeri, Fulvio; Visigalli, Massimo |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
Year of publication | 2001 |
Journal issue | 10 |
Pages of publication | 1175 |
a | 21.361 ± 0.006 Å |
b | 29.226 ± 0.006 Å |
c | 8.776 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5479 ± 3 Å3 |
Cell temperature | 298 K |
Ambient diffraction temperature | 298 K |
Number of distinct elements | 4 |
Space group number | 37 |
Hermann-Mauguin space group symbol | C c c 2 |
Hall space group symbol | C 2 -2c |
Residual factor for all reflections | 0.0869 |
Residual factor for significantly intense reflections | 0.068 |
Weighted residual factors for significantly intense reflections | 0.1952 |
Weighted residual factors for all reflections included in the refinement | 0.2101 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180499 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/68. |
7216892.cif |
118545 | 2014-06-30 | cif/ Adding structures of 7216890, 7216891, 7216892 via cif-deposit CGI script. |
7216892.cif |
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Users of the data should acknowledge the original authors of the
structural data.