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Information card for entry 4511203
Preview
| Coordinates | 4511203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H27 I4 Mo N6 O3 |
|---|---|
| Calculated formula | C49 H27 I4 Mo N6 O3 |
| SMILES | [Mo]123([n]4c5C(=c6ccc(=C(c7ccc(=C(c8ccc(C(=c4cc5)c4ccc(cc4)I)n18)c1ccc(cc1)I)[n]27)c1ccc(cc1)I)n36)c1ccc(cc1)I)(=O)OC(=O)c1cncnc1 |
| 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 | 15.8194 ± 0.0005 Å |
| b | 16.4413 ± 0.0005 Å |
| c | 22.4957 ± 0.0008 Å |
| α | 75.395 ± 0.002° |
| β | 71.085 ± 0.002° |
| γ | 87.063 ± 0.002° |
| Cell volume | 5353.2 ± 0.3 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1691 |
| Weighted residual factors for all reflections included in the refinement | 0.1826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4511203.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. |
4511203.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. |
4511203.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. |
4511203.cif |
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Users of the data should acknowledge the original authors of the
structural data.