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Information card for entry 2230821
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| Coordinates | 2230821.cif |
|---|---|
| Structure factors | 2230821.hkl |
| Original IUCr paper | HTML |
| Chemical name | [6]Cyclo-2,7-naphthylene |
|---|---|
| Formula | C60 H36 |
| Calculated formula | C60 H36 |
| SMILES | c1cc2ccc3cc2cc1c1ccc2c(c1)cc(cc2)c1ccc2c(c1)cc(cc2)c1ccc2c(c1)cc(c1cc4cc(c5cc6cc3ccc6cc5)ccc4cc1)cc2 |
| Title of publication | [6]Cyclo-2,7-naphthylene: a redetermination |
| Authors of publication | Nakanishi, Waka; Xue, Jing Yang; Yoshioka, Tomoaki; Isobe, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1762 - o1763 |
| a | 34.224 ± 0.006 Å |
| b | 7.4629 ± 0.0014 Å |
| c | 15.131 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3864.6 ± 1.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 2 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c a |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.0855 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1605 |
| Weighted residual factors for all reflections included in the refinement | 0.1812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181230 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/08. |
2230821.cif 2230821.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2230821.cif 2230821.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230821.cif 2230821.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. | 2230821.cif 2230821.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230821.cif 2230821.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230821.cif 2230821.hkl |
| 23139 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230821 via cif-deposit CGI script. |
2230821.cif |
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Users of the data should acknowledge the original authors of the
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