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Information card for entry 2240300
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| Coordinates | 2240300.cif |
|---|---|
| Structure factors | 2240300.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8-[7,8-Bis(4-chlorobenzoyl)-7<i>H</i>-cyclopenta[<i>a</i>]acenaphthylen-9-yl]\ naphthalene-1-carboxylic acid |
|---|---|
| Formula | C40 H22 Cl2 O4 |
| Calculated formula | C40 H22 Cl2 O4 |
| SMILES | c1cc(ccc1/C(=C/1C(=C2C(=C1C(=O)c1ccc(cc1)Cl)c1cccc3cccc2c13)c1cccc2cccc(c12)C(=O)O)O)Cl |
| Title of publication | Crystal structure of 8-[7,8-bis(4-chlorobenzoyl)-7<i>H</i>-cyclopenta[<i>a</i>]acenaphthylen-9-yl]naphthalene-1-carboxylic acid |
| Authors of publication | Jacob, Jomon P.; Sithambaresan, M.; Kunjachan, Christy; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 38 - 41 |
| a | 9.1617 ± 0.0006 Å |
| b | 12.5518 ± 0.0008 Å |
| c | 13.9305 ± 0.0008 Å |
| α | 84.669 ± 0.003° |
| β | 88.468 ± 0.003° |
| γ | 72.364 ± 0.003° |
| Cell volume | 1520.05 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.162 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240300.cif 2240300.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240300.cif 2240300.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240300.cif 2240300.hkl |
| 128732 | 2014-12-14 | cif/ hkl/ Adding structures of 2240300 via cif-deposit CGI script. |
2240300.cif 2240300.hkl |
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Users of the data should acknowledge the original authors of the
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