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Information card for entry 4504822
Preview
| Coordinates | 4504822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (H~6~Qim)I~2~(dioxisan)~2~ |
|---|---|
| Formula | C20 H28 I2 N8 O4 |
| Calculated formula | C20 H28 I2 N8 O4 |
| SMILES | [I-].[I-].O1CCOCC1.O1CCOCC1.[nH]1c[nH+]c(c1)c1nc([nH]c1)c1[nH]cc(n1)c1[nH]c[nH+]c1 |
| Title of publication | Multidimensional Networks of π-Conjugated Oligomers: Crystal Structures of 4,4‘:2‘,2‘ ‘:4‘ ‘,4‘ ‘‘-Quaterimidazole in Hydrate, Protonated Salt, and Dinucleic Copper Complexes |
| Authors of publication | Murata, Tsuyoshi; Morita, Yasushi; Fukui, Kozo; Yakiyama, Yumi; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji; Nakasuji, Kazuhiro |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 1043 |
| a | 9.317 ± 0.0001 Å |
| b | 11.6417 ± 0.0001 Å |
| c | 25.1539 ± 0.0002 Å |
| α | 90° |
| β | 93.547 ± 0.001° |
| γ | 90° |
| Cell volume | 2723.11 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1435 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1534 |
| Weighted residual factors for all reflections included in the refinement | 0.1697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.811 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504822.cif |
| 179583 | 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 4/50/48. |
4504822.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504822.cif |
| 47560 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504822 via cif-deposit CGI script. |
4504822.cif |
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