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Information card for entry 1505096
Preview
| Coordinates | 1505096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C32 H16 |
|---|---|
| Calculated formula | C32 H16 |
| SMILES | c12c3c4c5c(c3ccc1c1c3c6c(c7c(c6ccc3c2cc4)cccc7)cc1)cccc5 |
| Title of publication | Enantiotropic Polymorphism in Di-indenoperylene |
| Authors of publication | Heinrich, M.A.; Pflaum, J.; Tripathi, A.K.; Frey, W.; Steigerwald, M.L.; Siegrist, T. |
| Journal of publication | Journal of Physical Chemistry C |
| Year of publication | 2007 |
| Journal volume | 111 |
| Journal issue | 51 |
| Pages of publication | 18878 |
| a | 11.5824 ± 0.0006 Å |
| b | 12.9617 ± 0.0007 Å |
| c | 14.8812 ± 0.0007 Å |
| α | 98.128 ± 0.004° |
| β | 98.091 ± 0.004° |
| γ | 114.516 ± 0.005° |
| Cell volume | 1962.3 ± 0.2 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1178 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for all reflections | 0.0684 |
| Weighted residual factors for significantly intense reflections | 0.0646 |
| Weighted residual factors for all reflections included in the refinement | 0.0684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.4942 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505096.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. |
1505096.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505096.cif |
| 85727 | 2013-05-07 | cif/1 Fixing minor details (mostly wrong formula and Z value) in CIFs of subdir 1, detected when building SMILES. |
1505096.cif |
| 45340 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505094, 1505095, 1505096, 1505097, 1505098, 1505099, 1505100 via cif-deposit CGI script. |
1505096.cif |
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Users of the data should acknowledge the original authors of the
structural data.