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Information card for entry 4505767
Preview
| Coordinates | 4505767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5,15-bis(3-hydroxyphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin |
|---|---|
| Formula | C60 H78 N4 O2 |
| Calculated formula | C60 H78 N4 O2 |
| SMILES | c12=Cc3c(c(c(C(=c4c(c(c(n4)C=c4c(c(c(=C(c(n2)c(c1CCCCCC)C)c1cccc(O)c1)[nH]4)C)CCCCCC)CCCCCC)C)c1cccc(O)c1)[nH]3)C)CCCCCC |
| Title of publication | Molecular Conformation and Intermolecular Interactions in the Crystal Structures of Free-Base 5,15-Diarylporphyrins |
| Authors of publication | Bond, Andrew D.; Feeder, Neil; Redman, James E.; Teat, Simon J.; Sanders, Jeremy K. M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | 27 |
| a | 10.053 ± 0.002 Å |
| b | 14.64 ± 0.003 Å |
| c | 9.551 ± 0.002 Å |
| α | 92.8 ± 0.01° |
| β | 104.13 ± 0.02° |
| γ | 72.38 ± 0.01° |
| Cell volume | 1298.7 ± 0.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.1536 |
| Residual factor for significantly intense reflections | 0.1231 |
| Weighted residual factors for significantly intense reflections | 0.2125 |
| Weighted residual factors for all reflections included in the refinement | 0.2288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.26 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179593 (current) | 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 4/50/57. |
4505767.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505767.cif |
| 53911 | 2012-04-20 | cif/ Adding structures of 4505761, 4505762, 4505763, 4505764, 4505765, 4505766, 4505767, 4505768, 4505769 via cif-deposit CGI script. |
4505767.cif |
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Users of the data should acknowledge the original authors of the
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