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Information card for entry 4501702
Preview
| Coordinates | 4501702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | benzene |
|---|---|
| Chemical name | benzene |
| Formula | C6 H6 |
| Calculated formula | C6 H6 |
| SMILES | c1ccccc1 |
| Title of publication | Association CH···π and No van der Waals Contacts at the Lowest Limits of Crystalline Benzene I and II Stability Regions† |
| Authors of publication | Katrusiak, Andrzej; Podsiadło, Marcin; Budzianowski, Armand |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 3461 |
| a | 7.3801 ± 0.0015 Å |
| b | 9.5154 ± 0.0019 Å |
| c | 6.9029 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 484.75 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 150000 kPa |
| Number of distinct elements | 2 |
| 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 | 0.1352 |
| Residual factor for significantly intense reflections | 0.0852 |
| Weighted residual factors for significantly intense reflections | 0.2175 |
| Weighted residual factors for all reflections included in the refinement | 0.2547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.214 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4501702.cif |
| 179548 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/17. |
4501702.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501702.cif |
| 36045 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501702, 4501703, 4501704 via cif-deposit CGI script. |
4501702.cif |
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