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Information card for entry 1501636
Preview
| Coordinates | 1501636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H16 Br16 |
|---|---|
| Calculated formula | C29 H16 Br16 |
| SMILES | c1ccc2c(c1)C1(c3c2cccc3)c2ccccc2c2c1cccc2.BrC(Br)(Br)Br.BrC(Br)(Br)Br.BrC(Br)(Br)Br.BrC(Br)(Br)Br |
| Title of publication | Molecular Tectonics. Use of Br...aryl Supramolecular Interactions for the construction of Organized Networks from 9,9'-spirobifluorene in the Crystalline State. |
| Authors of publication | Ulrich Darbost; Janie Cabana; Eric Demers; Thierry Maris; James D. Wuest |
| Journal of publication | CheM |
| Year of publication | 2011 |
| Journal volume | 1 |
| Pages of publication | 52 - 12369 |
| a | 13.5519 ± 0.0002 Å |
| b | 13.5519 ± 0.0002 Å |
| c | 10.7761 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1979.07 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n :2 |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.0262 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0672 |
| Weighted residual factors for all reflections included in the refinement | 0.0672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501636.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501636.cif |
| 111524 | 2014-04-24 | cif/1/50/ (saulius@koala.ibt.lt) Adding DOI 10.5618/chem.2011.v1.n1.7 to the relevant structures. |
1501636.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501636.cif |
| 28753 | 2011-11-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1501635, 1501636, 1501637, 1501638, 1501639, 1501640 via cif-deposit CGI script. |
1501636.cif |
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