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Information card for entry 4511206
Preview
| Coordinates | 4511206.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H27 Br5 Mo N5 O3 |
|---|---|
| Calculated formula | C50 H27 Br5 Mo N5 O3 |
| SMILES | [Mo]123(OC(=O)c4cc(Br)cnc4)(=O)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(Br)cc1)cc2)c1ccc(Br)cc1)cc3)c1ccc(Br)cc1)cc6)c1ccc(Br)cc1 |
| Title of publication | Exploring Supramolecular Self-Assembly of Metalloporphyrin Tectons by Halogen Bonding. 2 |
| Authors of publication | Nandi, Goutam; Titi, Hatem M.; Goldberg, Israel |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3557 |
| a | 9.8873 ± 0.0004 Å |
| b | 16.2858 ± 0.0006 Å |
| c | 16.7259 ± 0.0007 Å |
| α | 109.494 ± 0.002° |
| β | 105.496 ± 0.002° |
| γ | 105.315 ± 0.002° |
| Cell volume | 2253.97 ± 0.17 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511206.cif |
| 179659 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12. |
4511206.cif |
| 119026 | 2014-07-05 | cif/ Updating files of 4511199, 4511200, 4511201, 4511202, 4511203, 4511204, 4511205, 4511206, 4511207, 4511208, 4511209 Original log message: Adding full bibliography for 4511199--4511209.cif. |
4511206.cif |
| 114963 | 2014-05-31 | cif/ Adding structures of 4511199, 4511200, 4511201, 4511202, 4511203, 4511204, 4511205, 4511206, 4511207, 4511208, 4511209 via cif-deposit CGI script. |
4511206.cif |
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Users of the data should acknowledge the original authors of the
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