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Information card for entry 2300372
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| Coordinates | 2300372.cif |
|---|---|
| Structure factors | 2300372.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | C17 H14 O |
|---|---|
| Calculated formula | C17 H14 O |
| SMILES | c1ccccc1C(=O)/C=C/C=C/c1ccccc1 |
| Title of publication | Synthesis, structure, growth and characterization of an organic crystal: 1,5-diphenylpenta-2,4-dien-1-one |
| Authors of publication | Rajasekar, M.; Muthu, K.; Bhagavannarayana, G.; Meenakshisundaram, S. P. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2012 |
| Journal volume | 45 |
| Journal issue | 5 |
| Pages of publication | 914 - 920 |
| a | 15.4307 ± 0.0009 Å |
| b | 10.2659 ± 0.0005 Å |
| c | 16.4124 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2599.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201980 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/3 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2300372.cif 2300372.hkl |
| 181326 | 2016-04-03 | hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/30. |
2300372.cif 2300372.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. |
2300372.cif 2300372.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2300372.cif 2300372.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2300372.cif 2300372.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2300372.cif 2300372.hkl |
| 70153 | 2012-12-21 | cif/ Adding structures of 2300372 via cif-deposit CGI script. |
2300372.cif |
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Users of the data should acknowledge the original authors of the
structural data.